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  • 1.
    Agfors, Gunnar
    et al.
    Ledamot av IVA.
    Albertsson, Ann-Christine
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Grenthe, Ingmar
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Wågberg, Lars
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Ödberg, Lars
    et, al
    KEMI: den gränslösa vetenskapen2011Book (Other (popular science, discussion, etc.))
    Abstract [sv]

    Kemi – handlar inte det bara om farliga ämnen och onödiga tillsatser? Det är kanske bildenmånga har av kemi, men faktum är att utan kemi skulle vi inte ha det höga välstånd vi har i dag.Tack vare kemisk kunskap har vi tillgång till läkemedel som botar sjukdomar och lindrar smärta– med hjälp av syntetiska antibiotika kan infektionssjukdomar som tidigare var dödliga botas,magsår kan behandlas utan dyra och plågsamma operationer och många cancerformer kanframgångsrikt behandlas med syntetiska preparat. Konstgödsel och medel som hindrar skadeinsektergör att skördar kan ökas och svälten i världen därigenom begränsas. Tack vare kemin harvi även tillgång till alla de material vi behöver för att tillverka allt från kläder, rengöringsprodukteroch kosmetika till bilar, TV-apparater och reservdelar till kroppen. Det är genom kemisk syntes vikan framställa dessa och alla de övriga produkter vi behöver för vårt dagliga liv och det är keminsom visar vägen till hållbar produktion som utnyttjar förnybara råvaror och ger minimala mängderavfall. Kemisk kunskap är också oumbärlig för utveckling av nanoteknik och medicinskdiagnostik och andra till kemin angränsande områden. Kemin bidrar alltså till att finna lösningartill många av de komplexa globala problem vi står inför: hälsa, klimat, brist på råvaror, utnyttjandetav nya energikällor och tillgång till livsmedel för att föda jordens ökande befolkning.

    DET ÄR OM ALLT DETTA DEN HÄR BOKEN HANDLAR.

  • 2. Alam, Samina
    et al.
    Hasan, Mashooda
    Saeed, Sadaf
    Fischer, Andreas
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Khan, Naeema
    cis-(9S,10S)-Methyl 1-propyl-1,2,3,4-tetrahydro-beta-carboline-3-carboxylate2008In: Acta Crystallographica Section E: Structure Reports Online, ISSN 1600-5368, E-ISSN 1600-5368, Vol. 64, p. O361-U1624Article in journal (Refereed)
    Abstract [en]

    The title compound, C16H20N2O2, was synthesized from ( S)tryptophan methyl ester hydrochloride and butyraldehyde. The absolute configuration 9S, 10S was assigned on the basis of the unchanging chirality of the C9 centre. The NH group of the indole ring is involved in intermolecular N-H center dot center dot center dot O hydrogen bonding, while the NH group of the six-membered ring is not. This latter ring has a half-chair conformation.

  • 3. Alam, Samina
    et al.
    Hasan, Mashooda
    Saeed, Sadaf
    Fischer, Andreas
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Khan, Naeema
    trans-(1R,3S)-methyl 1-methyl-1,2,3,4-tetrahydro-beta-carboline-3-carboxylate2007In: Acta Crystallographica Section E: Structure Reports Online, ISSN 1600-5368, E-ISSN 1600-5368, Vol. 63, p. O871-O872Article in journal (Refereed)
    Abstract [en]

    The title compound, C14H16N2O2, was obtained from the reaction between S-tryptophan methyl ester hydrochloride and acetaldehyde. The molecule adopts a trans configuration, with the methyl and methoxycarbonyl groups located on opposite sides of the central tetrahydro-beta-carboline unit. Bifurcated intermolecular N-H...O/N hydrogen bonds link the molecules into chains.

  • 4. Alam, Samina
    et al.
    Saeed, Sadaf
    Fischer, Andreas
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Khan, Naeema
    Methyl 2-(2-hydroxyacetamido)benzoate2010In: Acta Crystallographica Section E: Structure Reports Online, ISSN 1600-5368, E-ISSN 1600-5368, Vol. 66, p. O913-U2993Article in journal (Refereed)
    Abstract [en]

    The title compound, C10H11NO4, was formed from 4,1-benzoxazepine-2,5(1H,3H)-dione and ammonia gas. Intramolecular hydrogen bonding is present between the amide N-H group and the carbonyl O atom of the ester group. The crystal structure features intermolecular O-H center dot center dot center dot O hydrogen bonds.

  • 5. Andersson, Maria
    et al.
    Janosik, Tomasz
    Shirani, Hamid
    Slätt, Johnny
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Fischer, Andreas
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Beck, Olof
    Synthesis and bioanalytical evaluation of morphine-3-O-sulfate and morphine-6-O-sulfate in human urine and plasma using LC-MS/MS2012In: Journal of Separation Science, ISSN 1615-9306, E-ISSN 1615-9314, Vol. 35, no 3, p. 367-375Article in journal (Refereed)
    Abstract [en]

    The aim of this work was to synthesize morphine-3-O-sulfate and morphine-6-O-sulfate for use as reference substances, and to determine the sulfate conjugates as possible heroin and morphine metabolites in plasma and urine by a validated LC-MS/MS method. Morphine-6-O-sulfate and morphine-3-O-sulfate were prepared as dihydrates from morphine hydrochloride, in overall yields of 41 and 39% with product purities of >99.5% and >98%, respectively. For bioanalysis, the chromatographic system consisted of a reversed-phase column and gradient elution. The tandem mass spectrometer was operated in the positive electrospray mode using selected reaction monitoring, of transition m/z 366.15 to 286.40. The measuring range was 5500?ng/mL for morphine-3-O-sulfate and 4.5454?ng/mL for morphine-6-O-sulfate in plasma. In urine, the measuring range was 505000?ng/mL for morphine-3-O-sulfate and 45.44544?ng/mL for morphine-6-O-sulfate. The intra-assay and total imprecision (coefficient of variation) was below 11% for both analytes in urine and plasma. Quantifiable levels of morphine-3-O-sulfate in authentic urine and plasma samples were found. Only one authentic urine sample contained a detectable level of morphine-6-O-sulfate, while no detectable morphine-6-O-sulfate was found in plasma samples.

  • 6.
    Aziz, Baroz
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemical Engineering and Technology.
    Nordström, Fredrik
    KTH, School of Chemical Science and Engineering (CHE), Chemical Engineering and Technology, Transport Phenomena.
    Fischer, Andreas
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    (2/1) p-Aminobenzoic acid-Acetone SolvateManuscript (Other academic)
  • 7. Banwart, Steven A.
    et al.
    Berg, Astrid
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Beerling, David J.
    Process-based modeling of silicate mineral weathering responses to increasing atmospheric CO2 and climate change2009In: Global Biogeochemical Cycles, ISSN 0886-6236, E-ISSN 1944-9224, Vol. 23, p. GB4013-Article in journal (Refereed)
    Abstract [en]

    A mathematical model describes silicate mineral weathering processes in modern soils located in the boreal coniferous region of northern Europe. The process model results demonstrate a stabilizing biological feedback mechanism between atmospheric CO2 levels and silicate weathering rates as is generally postulated for atmospheric evolution. The process model feedback response agrees within a factor of 2 of that calculated by a weathering feedback function of the type generally employed in global geochemical carbon cycle models of the Earth's Phanerozoic CO2 history. Sensitivity analysis of parameter values in the process model provides insight into the key mechanisms that influence the strength of the biological feedback to weathering. First, the process model accounts for the alkalinity released by weathering, whereby its acceleration stabilizes pH at values that are higher than expected. Although the process model yields faster weathering with increasing temperature, because of activation energy effects on mineral dissolution kinetics at warmer temperature, the mineral dissolution rate laws utilized in the process model also result in lower dissolution rates at higher pH values. Hence, as dissolution rates increase under warmer conditions, more alkalinity is released by the weathering reaction, helping maintain higher pH values thus stabilizing the weathering rate. Second, the process model yields a relatively low sensitivity of soil pH to increasing plant productivity. This is due to more rapid decomposition of dissolved organic carbon (DOC) under warmer conditions. Because DOC fluxes strongly influence the soil water proton balance and pH, this increased decomposition rate dampens the feedback between productivity and weathering. The process model is most sensitive to parameters reflecting soil structure; depth, porosity, and water content. This suggests that the role of biota to influence these characteristics of the weathering profile is as important, if not more important, than the role of biota to influence mineral dissolution rates through changes in soil water chemistry. This process-modeling approach to quantify the biological weathering feedback to atmospheric CO2 demonstrates the potential for a far more mechanistic description of weathering feedback in simulations of the global geochemical carbon cycle.

  • 8. Belyaev, A. N.
    et al.
    Gorlov, Mikhail
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Lavrov, K. Yu
    Fishee, A. I.
    Simanciva, S. A.
    Trinuclear rhodium mu(3)-Oxoacetate complexes with water and beta-picoline2008In: Russian journal of general chemistry, ISSN 1070-3632, E-ISSN 1608-3350, Vol. 78, no 6, p. 1285-1286Article in journal (Refereed)
  • 9. Belyaev, A. N.
    et al.
    Gorlov, Mikhail
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Lavrov, K. Yu
    Fisher, A. I.
    Eremin, A. V.
    Simanova, S. A.
    Trinuclear rhodium mu(3)-Oxoacetate complexes with triphenylphosphine, triphenylarsine, and alpha-picoline2008In: Russian journal of general chemistry, ISSN 1070-3632, E-ISSN 1608-3350, Vol. 78, no 6, p. 1283-1284Article in journal (Refereed)
  • 10. Bergstrom, P. O.
    et al.
    Fischer, Andreas
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Kloo, Lars A.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Sebhatu, T.
    Crystal structure and physical properties of two polymorphs of ropivacaine HCl2006In: Journal of Pharmaceutical Sciences, ISSN 0022-3549, E-ISSN 1520-6017, Vol. 95, no 3, p. 680-688Article in journal (Refereed)
    Abstract [en]

    The crystal structure of two polymorphs of ropivacaine HCl have been determined, as well as their relative stability up to 100 degrees C. A geometric restriction for a solid-state transition between the two polymorphs has been identified. The packing density along the H-bonded chains form the basis for a model explaining the kinetic crystallization of the metastable form. The difference in stability and physicochemical properties between the two polymorphs can be attributed to the difference in crystal structure.

  • 11.
    Blid, Jan
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry.
    Fischer, Andreas
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Somfai, Peter
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry.
    Asymmetric [2,3]-Sigmatropic Rearrangement of Allylic Ammonium Ylides: Scope and Mechanistic InvestigationManuscript (Other academic)
  • 12. Brice, Heloise
    et al.
    Gill, Duncan M.
    Goldie, Laura
    Keegan, Philip S.
    Kerr, William J.
    Svensson, Per H.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Stereocontrolled access to optically-enriched oxabispidines2012In: Chemical Communications, ISSN 1359-7345, E-ISSN 1364-548X, Vol. 48, no 40, p. 4836-4838Article in journal (Refereed)
    Abstract [en]

    A range of chiral, optically-enriched bicyclic oxabispidines were prepared from (S)-(-)-2,3-epoxypropylphthalimide using an efficient sequence featuring a stereocontrolled intramolecular Mannich reaction as the key transformation.

  • 13. Briggner, Lars-Erik
    et al.
    Hendrickx, Ramon
    Kloo, Lars
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Rosdahl, Jan
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Svensson, Per H.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Solid-State Perturbation for Solubility Improvement: A Proof of Concept2011In: ChemMedChem, ISSN 1860-7179, Vol. 6, no 1, p. 60-62Article in journal (Refereed)
    Abstract [en]

    Simple and rational: The intrinsic solubility of a compound can be systematically improved by perturbing key interactions in its crystal structure. By carefully choosing the perturbation, the end result will be a molecule similar to the original one, but with significantly higher solubility. This methodology is demonstrated on a subset of benzodiazepines, resulting in significant improvement of their solubility.

  • 14.
    Bring, Torun
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Red Glass Coloration: a Colorimetric and Structural Study2006Doctoral thesis, comprehensive summary (Other scientific)
    Abstract [en]

    The aim of this thesis has been to find alternatives in the alkali silicate glass system to the most commonly used red glass pigment today, which is based on Cd(S, Se). The overall strategy has been to facilitate the use of already existing, well known but complicated and control-demanding pigments. Also the possi¬bilities to obtain red glass by combining elements as briefly reported in litera¬ture as possible red glass pigments, has been investigated.

    It has been found that by combining molybdenum and selenium in alkali-lime-silica glass under reducing conditions, a red pigment can be obtained. Red glass originating from this combination has not been reported earlier. The pigment is sensitive to batch composition and some glass components must be avoided. UV/vis spec¬troscopy and CIE colour coordinates were used when colour of samples was evaluated. Both ESCA and XANES give evidence that molybde¬num is present as Mo6+ ions. The colour is caused by an interaction between the molybdenum ions and selenium under reducing conditions. The presence of se¬lenium in a reduced state is evidenced by UV/vis spectroscopy and XANES analysis.

    The colour development in copper ruby glasses was studied by UV/vis spectros¬copy. It was observed that when low concentrations of colouring components were used, the pigment is stable regarding colour over long periods of time. Ex¬peri¬mental results from TEM and EXAFS provided good evidence that the col¬our origi¬nates from nanoparticles of metallic copper. This is in analogy with the gold ruby pigment.

    The impact of different reducing agents on the copper and gold ruby pigments was examined. It was concluded that SnO has a stronger reducing capacity to¬wards copper than Sb2O3 in alkali silicate glasses. The copper ruby colour can be obtained by the use of one of these reducing agents solely. Shifts in absorbance peak position as well as in colour hues are observed in both pigments and the largest shifts in absorption are observed in blue or bluish glasses, probably caused by larger particles.

    The possibility to combine red colour and semi-transparent alabaster glasses was studied. The studies however, indicated that the alabaster effect is not compati¬ble with pigments requiring strongly reducing conditions.

    Both gold and copper rubies are more environmentally friendly than the cad¬mium based Cd(S, Se) pigment, and must be regarded as possible alternatives. The Mo/Se pigment can also be an alternative.

  • 15.
    Bring, Torun
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Jonson, Bo
    Kloo, Lars A.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Potassium sulfate droplets and the origin of turbidity in alabaster glasses2006In: Glass Technology, ISSN 0017-1050, Vol. 47, no 1, p. 15-18Article in journal (Refereed)
    Abstract [en]

    A study of the criteria required to manufacture multicomponent semi-transparent silicate glasses, so called 'alabaster' glasses, has found that the optical effect is caused by noncrystalline potassium sulfate droplets. The droplets were characterised by use of XRD, SEM/EDX and Raman spectroscopy. The size range of the particles is of the order of 5-50 micrometers. It was found that the droplets consisted of potassium sulfate, even if other sulfate compounds were added to the glass. The amount of sulfate compound added, the melting temperature of the furnace and the melting time have significant effects on the optical density of the glass. The optical density of the glass can be correlated to the calculated surface tension of the host glass, suggesting that phase separation of a sulfate enriched liquid phase is part of the mechanism forming the droplets. By adding pigments several different colours can be obtained, but the alabaster effect is not achieved during reducing conditions, thus it seems not possible to produce colours originating from reduced pigments. Pigments tested were Cr, Fe, Co, Cu, Au, Mo/Se, Nd and Ti/Ce/Se.

  • 16.
    Bring, Torun
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Jonson, Bo
    Kloo, Lars A.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Rosdahl, Jan
    KTH, School of Chemical Science and Engineering (CHE), Chemistry.
    Colour development in copper ruby alkali silicate glasses.: Part 2. The effect of tin (II) oxide and antimony (III) oxide2007In: GLASS TECHNOLOGY-EUROPEAN JOURNAL OF GLASS SCIENCE AND TECHNOLOGY PART A, ISSN 1753-3546, Vol. 48, no 3, p. 142-148Article in journal (Refereed)
    Abstract [en]

    The effect of Sb3+ and Sn2+ during the heat treatment of copper ruby alkali silicate glasses is investigated. The reducing power of SnO and Sb2O3 with respect to Cu is investigated and it is concluded that SnO has the strongest reducing capability. When Cu2O and SnO concentrations are low, minor additions of Sb2O3 have an observable impact on colour development and absorbance, as thin pieces of glass develop a bluish tint and a larger shift towards longer wavelengths is observed in UV/vis spectra. The differences in colour and spectra are suggested to be caused by differences in size of the colour forming agent, Cu metal particles.

  • 17.
    Bring, Torun
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Jonson, Bo
    Kloo, Lars
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Carlson, Stefan
    Selenium: molybdenum-based coloration of alkali silicate glasses2007In: Glass Technology, ISSN 0017-1050, Glass Technology - European Journal of Glass Science and Technology Part A, Vol. 48, no 5, p. 213-221Article in journal (Refereed)
    Abstract [en]

    The interaction between selenium and molybdenum in reduced alkali silicate melts, resulting in red glasses has been studied. The oxidation state of Mo is Mo(VI) as evidenced by XANES and ESCA results. Selenium is present in a reduced state, as indicated by ultraviolet/visible spectroscopy and XANES. The colour is described by ultraviolet/visible spectra and CIE colour coordinates. The main absorption peaks are at 450 and 540 nm. Similar bands are reported for MoOSe32−. Several commonly used glass components must be avoided in the batch, as they prevent formation of the red colour.

  • 18.
    Bring, Torun
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Jonson, Bo
    Kloo, Lars
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Rosdahl, Jan
    KTH, School of Chemical Science and Engineering (CHE), Chemistry.
    Wallenberg, Reine
    Colour development in copper ruby alkali silicate glasses.: Part 1. The impact of tin(II) oxide, time and temperature2007In: GLASS TECHNOLOGY-EUROPEAN JOURNAL OF GLASS SCIENCE AND TECHNOLOGY PART A, ISSN 1753-3546, Vol. 48, no 2, p. 101-108Article in journal (Refereed)
    Abstract [en]

    The development of the red colour in copper ruby alkali silicate glasses has been studied by means of ultraviolet/visible spectroscopy, TEM and EXAFS. The results show that in both red and slightly overstruck, brownish glasses the colour is due to clusters of metallic copper. Before striking non-coloured glasses contain mainly cuprous ions, Cu+. Tin acts as a reducing agent but also has an accelerating effect on colour development.

  • 19. Buehl, Michael
    et al.
    Grenthe, Ingmar
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Binding modes of oxalate in UO(2)(oxalate) in aqueous solution studied with first-principles molecular dynamics simulations. Implications for the chelate effect2011In: Dalton Transactions, ISSN 1477-9226, E-ISSN 1477-9234, Vol. 40, no 42, p. 11192-11199Article in journal (Refereed)
    Abstract [en]

    Car-Parrinello molecular dynamics simulations are reported for aqueous UO(2)(H(2)O)(n)(C(2)O(4)) (n = 3, 4), calling special attention to the binding modes of oxalate and the thermodynamics of the so-called chelate effect. Based on free energies from thermodynamic integration (BLYP functional), the kappa(1),kappa(1')-binding mode of the oxalate (with one O atom from each carboxylate coordinating) is more stable than kappa(2) (2 O atoms from the same carboxylate) and kappa(1) forms by 23 and 39 kJ mol(-1), respectively. The free energy of binding a fourth water ligand to UO(2)(H(2)O)(3)(kappa(1)-C(2)O(4)) is computed to be low, 12 kJ mol(-1). Changes of the hydration shell about oxalate during chelate opening are discussed. Composite enthalpies and free energies, obtained from both experiment and quantum-chemical modeling, are proposed for the formation of monodentate UO(2)(H(2)O)(4)(kappa(1)-C(2)O(4)). These data suggest that the largest entropy change in the overall complex formation occurs at this stage, and that the subsequent chelate closure under water release is essentially enthalpy-driven.

  • 20. Chen, W. Z.
    et al.
    Liu, F. H.
    Matsumoto, K.
    Autschbach, J.
    Le Guennic, B.
    Ziegler, T.
    Maliarik, M.
    Glaser, Julius
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Spectral and structural characterization of amidate-bridged platinum-thallium complexes with strong metal-metal bonds2006In: Inorganic Chemistry, ISSN 0020-1669, E-ISSN 1520-510X, Vol. 45, no 11, p. 4526-4536Article in journal (Refereed)
    Abstract [en]

    The reactions of [Pt(NH3)(2)((NHCOBu)-Bu-t)(2)] and TlX3 (X = NO3-, Cl-, CF3CO2-) yielded dinuclear [{Pt(ONO2)(NH3)(2-)((NHCOBu)-Bu-t)}Tl(ONO2)(2)(MeOH)] (2) and trinuclear complexes [{PtX(RNH2)(2)((NHCOBu)-Bu-t)(2)}(2)Tl](+) [X = NO3- (3), Cl- (5), CF3CO2- (6)], which were spectroscopically and structurally characterized. Strong Pt-Tl interaction in the complexes in solutions was indicated by both Pt-195 and Tl-205 NMR spectra, which exhibit very large one-bond spin-spin coupling constants between the heteronuclei ((1)J(PtTl)), 146.8 and 88.84 kHz for 2 and 3, respectively. Both the X-ray photoelectron spectra and the Pt-195 chemical shifts reveal that the complexes have Pt centers whose oxidation states are close to that of Pt-III. Characterization of these complexes by X-ray diffraction analysis confirms that the Pt and Tl atoms are held together by very short Pt-Tl bonds and are supported by the bridging amidate ligands. The Pt-Tl bonds are shorter than 2.6 angstrom, indicating a strong metal-metal attraction between these two metals. Compound 2 was found to activate the C-H bond of acetone to yield a platinum(IV) acetonate complex. This reactivity corresponds to the property of Pt-III complexes. Density functional theory calculations were able to reproduce the large magnitude of the metal-metal spin-spin coupling constants. The couplings are sensitive to the computational model because of a delicate balance of metal 6s contributions in the frontier orbitals. The computational analysis reveals the role of the axial ligands in the magnitude of the coupling constants.

  • 21. Cong, Jiayan
    et al.
    Yang, Xichuan
    Hao, Yan
    Kloo, Lars
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry (closed 20110630).
    Sun, Licheng
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry.
    A highly efficient colourless sulfur/iodide-based hybrid electrolyte for dye-sensitized solar cells2012In: RSC Advances, ISSN 2046-2069, Vol. 2, no 9, p. 3625-3629Article in journal (Refereed)
    Abstract [en]

    A new kind of hybrid electrolyte with S2-/S-x(2-) and I- was invented, and the new hybrid system was demonstrated to outperform the well-known I-/I-3(-) redox system in DSCs. An efficiency of 9.1% was achieved in our lab under AM 1.5 illumination using the dye N719, considerably higher than the efficiency of 8.0% of the I-/I-3(-)-based electrolyte.

  • 22. Dolidze, T. D.
    et al.
    Khoshtariya, D. E.
    Behm, Mårten
    KTH, School of Chemical Science and Engineering (CHE), Chemical Engineering and Technology, Applied Electrochemistry.
    Lindbergh, Göran
    KTH, School of Chemical Science and Engineering (CHE), Chemical Engineering and Technology, Applied Electrochemistry.
    Glaser, Julius
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Two-equivalent electrochemical reduction of a cyano-complex Tl-III(CN)(2) (+) and the novel di-nuclear compound (CN)(5)Pt-II-Tl-III (0)2005In: Electrochimica Acta, ISSN 0013-4686, E-ISSN 1873-3859, Vol. 50, no 22, p. 4444-4450Article in journal (Refereed)
    Abstract [en]

    Extending our recent insights in two-electron transfer microscopic mechanisms for a Tl-III/Tl-I redox system, the electrochemical response of glassy carbon electrode in acidified solutions of Tl-III (ClO4)(3) containing different concentrations of sodium cyanide has been extensively studied for the first time by use of cyclic voltammetry and the CVSIM curve simulation PC program. The complex [Tl-III(CN)(2)](+) has been thoroughly identified electrochemically and shown to display a single welldefined reduction wave (which has no anodic counterpart), ascribed to the two-equivalent process yielding [Tl-I(aq)](+). This behavior is similar to that of [Tl-III (aq)](3+) ion in the absence of sodium cyanide, disclosed in the previous work, and is compatible with the quasi-simultaneous yet sequential two-electron transfer pattern (with two reduction waves merged in one), implying the rate-determining first electron transfer step (resulting in the formation of a covalently interacting di-thallium complex as a metastable intermediate), and the fast second electron transfer step. Some preliminary studies of the two-equivalent reduction of directly metal-metal bonded stable compound [(CN)(5)Pt-II-Tl-III](0) has been also performed displaying two reduction waves compatible with a true sequential pattern.

  • 23.
    Duan, Lele
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry.
    Fischer, Andreas
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Xu, Yunhua
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry.
    Sun, Licheng
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry.
    Isolated Seven-Coordinate Ru(IV) Dimer Complex with HOHOH (-) Bridging Ligand as an Intermediate for Catalytic Water Oxidation2009In: Journal of the American Chemical Society, ISSN 0002-7863, E-ISSN 1520-5126, Vol. 131, no 30, p. 10397-+Article in journal (Refereed)
    Abstract [en]

    With the inspiration from an oxygen evolving complex (OEC) in Photosystern II (PSII), a mononuclear Ru(II) complex with a tetradentate ligand containing two carboxylate groups has been synthesized and structurally characterized. This Ru(II) complex showed efficient catalytic properties toward water oxidation by the chemical oxidant cerium(IV) ammonium nitrate. During the process of catalytic water oxidation, Ru(III) and Ru(IV) species have been successfully isolated as intermediates. To our surprise, X-ray crystallography together with HR-MS revealed that the Ru(IV) species is a seven-coordinate Ru(IV) dimer complex containing a [HOHOH](-) bridging ligand. This bridging ligand has a short O center dot center dot center dot O distance and is hydrogen bonded to two water molecules. The discovery of this very uncommon seven-coordinate Ru(IV) dimer together with a hydrogen bonding network may contribute to a deeper understanding of the mechanism for catalytic water oxidation. It will also provide new possibilities for the design of more efficient catalysts for water oxidation, which is the key step for solar energy conversion into hydrogen by tight-driven water splitting, the ultimate challenge in artificial photosynthesis.

  • 24. Eden, M
    et al.
    Annersten, H
    Zazzi, Åsa
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Pulse-assisted homonuclear dipolar recoupling of half-integer quadrupolar spins in magic-angle spinning NMR2005In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 410, no 1-3, p. 24-30Article in journal (Refereed)
    Abstract [en]

    We demonstrate numerically and experimentally that zero-quantum homonuclear dipolar recoupling techniques employing rotor-synchronized 180 degrees pulses, previously introduced for spin-1/2 applications, are useful also for magnetization transfers between half-integer quadrupolar nuclei in rotating solids. The recoupling sequences are incorporated as mixing periods in two-dimensional experimental protocols, that correlate either single-quantum coherences of coupled spins, or triple-quantum with single-quantum coherences for improving spectral resolution. We present Na-23 and Al-27 NMR experiments on powders of sodium sulphite [Na2SO3], YAG [Y3Al5O12] and a synthetic chlorite mineral [Mg4.5Al3Si2.5O10(OH)(8)].

  • 25. Ellis, W. Chadwick
    et al.
    Tran, Camly T.
    Denardo, Matthew A.
    Fischer, Andreas
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Ryabov, Alexander D.
    Collins, Terrence J.
    Design of More Powerful Iron-TAML Peroxidase Enzyme Mimics2009In: Journal of the American Chemical Society, ISSN 0002-7863, E-ISSN 1520-5126, Vol. 131, no 50, p. 18052-+Article in journal (Refereed)
    Abstract [en]

    Environmentally useful, small molecule mimics of the peroxidase enzymes must exhibit very high reactivity in water near neutral pH. Here we describe the design and structural and kinetic characterization of a second generation of iron(III)-TAML activators with unprecedented peroxidase-mimicking abilities. Iterative design has been used to remove the fluorine that led to the best performers in first-generation iron-TAMLs. The result is a superior catalyst that meets a green chemistry objective by being comprised exclusively of biochemically common elements. The rate constants for bleaching at pH 7, 9, and 11 of the model substrate, Orange 11, shows that the new Fe-III-TAML has the fastest reactivity at pH's closer to neutral of any TAML activator to date. Under appropriate conditions, the new catalyst can decolorize Orange 11 without loss of activity for at least 10 half-lives, attesting to its exceptional properties as an oxidizing enzyme mimic.

  • 26. Ellis, W. Chadwick
    et al.
    Tran, Camly T.
    Roy, Riddhi
    Rusten, Marte
    Fischer, Andreas
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Ryabov, Alexander D.
    Blumberg, Bruce
    Collins, Terrence J.
    Designing Green Oxidation Catalysts for Purifying Environmental Waters2010In: Journal of the American Chemical Society, ISSN 0002-7863, E-ISSN 1520-5126, Vol. 132, no 28, p. 9774-9781Article in journal (Refereed)
    Abstract [en]

    We describe the synthesis, characterization, aqueous behavior, and catalytic activity of a new generation of Fe-III-TAML (tetraamido macrocycle ligand) activators of peroxides (2), variants of [Fe{(OC)(2)(o,o'-NC6H4NCO)(2)CMe2}(OH2)(-)] (2d), which have been designed to be especially suitable for purifying water of recalcitrant oxidizable pollutants. Activation of H2O2 by 2 (k(I)) as a function of pH was analyzed via kinetic studies of Orange II bleaching. This was compared with the known behavior of the first generation of Fe-III-TAMLs (1). Novel reactivity features impact the potential for oxidant activation for water purification by 2d and its aromatic ring-substituted dinitro (2e) and tetrachloro (2f) derivatives. Thus, the maximum activity for 2e occurs at pH 9, the closest yet to the EPA guidelines for drinking water (6.5-8.5), allowing 2e to rapidly activate H2O2 at pH 7.7. In water, 2e has two axial water ligands with pK(a)'s of 8.4 and 10.0 (25 degrees C). The former is the lowest for all Fe-III-TAMLs developed to date and is key to 2e's exceptional catalytic activity in neutral and slightly basic solutions. Below pH 7, 2d was found to be quite sensitive to demetalation in phosphate buffers. This was overcome by iterative design to give 2e (hydrolysis rate 2d > 100 x 2e). Mechanistic studies highlight 2e's increased stability by establishing that to demetalate 2e at a comparable rate to which H2PO4- demetalates 2d, H3PO4 is required. A critical criterion for green catalysts for water purification is the avoidance of endocrine disruptors, which can impair aquatic life. Fe-III-TAMLs do not alter transcription mediated by mammalian thyroid, androgen, or estrogen hormone receptors, suggesting that 2 do not bind to the receptors and reducing concerns that the catalysts might have endocrine disrupting activity.

  • 27. Eremina, A. V.
    et al.
    Fishera, A. I.
    Panina, N. S.
    Gorlov, Mikhail
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Belyaeva, A. N.
    Simanova, S. A.
    Ruthenium(II,III,III) mu(3)-oxotrifluoroacetate with dimethyl sulfoxide: Synthesis, structure, and DTF quantum-chemical calculations2007In: Russian journal of coordination chemistry, ISSN 1070-3284, E-ISSN 1608-3318, Vol. 33, no 9, p. 669-673Article in journal (Refereed)
    Abstract [en]

    The reaction of [Ru-3(III) (mu(3)-O)(mu-O2CCF3)(6)(H2O)(3)](O2CCF3) in methanol gives two solvates, [Ru3O(O2CCF3)(6)(DMSO)(3)] center dot 1/2H(2)O (I) and [Ru3O(O2CCF3)(6)(DMSO)(3)] center dot H2O (II), of a novel trinuclear mixedvalence Ru(II,III,III) trifluoroacetate complex, where two DMSO molecules are coordinated to the Ru atoms through the O atom, while the third DMSO molecule is coordinated through the S atom. According to the X-ray diffraction data, the complex can crystallize in two crystal systems: triclinic (I) (space group P (1) over bar) and monoclinic (II) (space group P2(1)/m). The unit cell parameters for I are: a = 9.354, b = 11.005, c = 20.846 angstrom, alpha = 99.10, beta = 96.38, gamma = 92.17, Z = 2; R = 7.27%; for I are: a = 9.186, b = 17.044, c = 13.091 angstrom, beta = 101.10, Z = 2; R = 14.18%.

  • 28. Eriksson, M.
    et al.
    Fischer, Andreas
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Lind, Johan
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Nuclear Chemistry.
    Zazzi, A.
    2R, 3S)-2,3-dibromosuccinic acid2006In: Acta Crystallographica Section E: Structure Reports Online, ISSN 1600-5368, E-ISSN 1600-5368, Vol. 62, p. O200-O201Article in journal (Refereed)
    Abstract [en]

    Crystals of the title compound, C4H4Br2O4, were grown from an aqueous solution. The structure features centrosymmetric molecules, each of which forms hydrogen bonds with two adjacent acid molecules, yielding long chains.

  • 29.
    Eriksson, Margareta
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Ozone chemistry in aqueous solution: ozone decomposition and stabilisation2005Licentiate thesis, comprehensive summary (Other scientific)
    Abstract [en]

    Ozone is used in many applications in the industry as an oxidising agent for example for bleaching and sterilisation. The decomposition of ozone in aqueous solutions is complex, and is affected by many properties such as, pH, temperature and substances present in the water. Additives can either accelerate the decomposition rate of ozone or have a stabilising effect of the ozone decay. By controlling the decomposition of ozone it is possible to increase the oxidative capacity of ozone.

    In this work the chemistry of acidic aqueous ozone is studied and ways to stabilise the decomposition of ozone in such solutions. The main work emphasizes the possibility to use surfactants in order to develop a new type of cleaning systems for the sterilisation of medical equipment.

  • 30.
    Eriksson, Margareta
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Andersson, Rolf
    Department of Chemistry, Swedish University of Agricultural Sciences, Uppsala, Sweden .
    Kloo, Lars A.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Reaction of SDS with ozone and OH radicals in aqueous solution2007In: Ozone: Science & engineering, ISSN 0191-9512, E-ISSN 1547-6545, Vol. 29, no 2, p. 131-138Article in journal (Refereed)
    Abstract [en]

    Ozone can be used as an antiseptic in cleaning systems. SDS (Sodium Dodecyl Sulfate) has proved to be a suitable surfactant in such systems. However, kinetic studies have showed that SDS reacts with ozone at high concentrations. In contrast, the natural decomposition of ozone to oxygen is retarded at low SDS concentrations. NMR spectroscopic analyses of SDS solutions being continuously treated with ozone and OH radicals, respectively, have been performed. H-1-, C-13-, COSY-, HMBC- and HSQC-NMR spectra were recorded showing that small carboxyl acids were formed at exposure to ozone. Randomly positioned carbonyl groups were also found along the hydrocarbon chain. However, the largest product was caused by direct reaction of SDS with ozone. The predominant product most likely is a SDS-peroxide. H-1-NMR spectra of the samples treated with OH radicals also show the formation of small carboxylic and carbonyl groups. However, there is no indication of oxidation of the sulphate group.

  • 31.
    Eriksson, Margareta
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Kloo, Lars
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Ozone decomposition in acidic solutionsManuscript (preprint) (Other academic)
  • 32.
    Eriksson, Margareta
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry (closed 20110630).
    Östensson, Rasmus
    Kloo, Lars
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry (closed 20110630).
    Bacteriological study of an aqueous solution with ozone and SDS or SDSperoxide2005In: Applied and Environmental Microbiology, ISSN 0099-2240, E-ISSN 1098-5336Article in journal (Other academic)
  • 33. Filatova, T. G.
    et al.
    Gurin, P. V.
    Kloo, Lars A.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Kulbachinskii, V. A.
    Kuznetsov, A. N.
    Kytin, V. G.
    Lindsjo, M.
    Popovkin, B. A.
    Electronic structure, galvanomagnetic and magnetic properties of the bismuth subhalides Bi4I4 and Bi4Br42007In: Journal of Solid State Chemistry, ISSN 0022-4596, E-ISSN 1095-726X, Vol. 180, no 3, p. 1103-1109Article in journal (Refereed)
    Abstract [en]

    Two bismuth-rich subhalides, Bi4Br4 and Bi4I4, featuring extended quasi one-dimensional metallic fragments in their structures, have been investigated. The gas-phase technique of crystal growth has been refined for obtaining large (up to 5 mm long) single crystals. Electronic structure calculations on three-dimensional structures of both compounds have been performed (DFT level, hybrid B3LYP functional), predicting a semiconducting behavior for both compounds, with an indication of possible directional anisotropy of electric conductivity. Galvanomagnetic (resistance, magnetoresistance, Hall effect, thermopower) and magnetic (temperature and field dependence of magnetization) properties have been measured experimentally. Both compounds are found to be diamagnetic, room-temperature semiconductors with n-type conductivity. While Bi4Br4 demonstrates a typical case of one dimensionality, the difference in magnetoresistivity between Bi4Br4 and Bi4I4 indicates some weak interactions between isolated bismuth metallic fragments within the bismuth substructures.

  • 34.
    Fischer, Andreas
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    2-bromofumaric acid2006In: Acta Crystallographica Section E: Structure Reports Online, ISSN 1600-5368, E-ISSN 1600-5368, Vol. 62, p. O4190-O4191Article in journal (Refereed)
    Abstract [en]

    Single crystals of 2-bromofumaric acid, C4H3BrO4, were obtained from an aqueous solution of racemic 2,3-dibromosuccinic acid and (-)-quinine. The title compound crystallizes with two molecules in the asymmetric unit. The structure is stabilized by O - H center dot center dot center dot O hydrogen bonds forming alternating chains.

  • 35.
    Fischer, Andreas
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    2-Bromomaleic acid2009In: Acta Crystallographica Section E: Structure Reports Online, ISSN 1600-5368, E-ISSN 1600-5368, Vol. 65, p. O2240-U2786Article in journal (Refereed)
    Abstract [en]

    The title compound, C4H3BrO4, was obtained from a solution of meso-2,3-dibromosuccinic acid and vanadium(IV) oxide. The crystals are isostructural with chloromaleic acid and the molecule has two geometrically different carboxyl groups, one of which has delocalized C-O bonds and is essentially coplanar with the olefinic bond plane [give dihedral angle 15.08 (16)degrees], whereas the other has a localized C=O bond and forms a dihedral angle of 99.6 (3)degrees with the C C bond plane. Two symmetry-independent O-H center dot center dot center dot O hydrogen bonds link the molecules into layers parallel to the bc plane.

  • 36.
    Fischer, Andreas
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    D-Alanine alaninium bromide2006In: Acta Crystallographica Section E: Structure Reports Online, ISSN 1600-5368, E-ISSN 1600-5368, Vol. 62, p. O5786-O5788Article in journal (Refereed)
    Abstract [en]

    The title compound, C3H7NO2+Br-center dot C3H8NO2, crystallizes from an aqueous solution of D-alanine and racemic 2,3-dibromosuccinic acid. The structure includes alaninium cations and neutral zwitterionic alanine, and displays N-H center dot center dot center dot Br, N-H center dot center dot center dot O and O-H center dot center dot center dot O hydrogen bonding.

  • 37.
    Fischer, Andreas
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Hexaaqua mu-di-mu-oxo-bis(hydroxodioxoiodate) dieuropium(III) bis(perchlorate) dihydrate2005In: Acta Crystallographica Section E: Structure Reports Online, ISSN 1600-5368, E-ISSN 1600-5368, Vol. 61, p. I262-I264Article in journal (Refereed)
    Abstract [en]

    The title compound, [Eu-2(H2I2O10)(H2O)(6)](ClO4)(2) (.) 2H(2)O, is isostructural with the corresponding Pr, Sm and Gd phases. It features Eu3+ cations, which are coordinated by centrosymmetric H2I2O10 (4-) anions and water molecules, forming positively charged sheets, separated by perchlorate anions and non-coordinated water molecules.

  • 38.
    Fischer, Andreas
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Hexaaquairon(III) perchlorate trihydrate2006In: Acta Crystallographica Section E: Structure Reports Online, ISSN 1600-5368, E-ISSN 1600-5368, Vol. 62, p. I94-I95Article in journal (Refereed)
    Abstract [en]

    A single crystal of commercially available 'iron(III) perchlorate hexahydrate' has been structurally characterized and shown to be hexaaquairon( III) tris( perchlorate) trihydrate, [Fe(H2O)(6)](ClO4)(3) (.) 3H(2)O. The structure contains [Fe(H2O)(6)](3+) complex ions, charge-balancing perchlorate ions and three water molecules of crystallization per Fe atom. A network of O-H (. . .) O hydrogen bonds helps to stabilize the crystal packing. Fe, Cl and one water O atom occupy special positions with site symmetries (3) over bar, 2, and 2, respectively.

  • 39.
    Fischer, Andreas
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Lithium hydrogen (RS)-phenylsuccinate2005In: Acta Crystallographica Section E: Structure Reports Online, ISSN 1600-5368, E-ISSN 1600-5368, Vol. 61, p. M320-M322Article in journal (Refereed)
    Abstract [en]

    From a solution of lithium hydroxide and (RS)-phenylsuccinic acid in water, crystals of the title compound, Li+.C10H9O4-, were obtained. The basic structural feature is an approximately square-planar centrosymmetric Li2O2 unit. The Li atoms in this unit are coordinated by further O atoms, yielding a distorted tetrahedral geometry around Li.

  • 40.
    Fischer, Andreas
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    (R)-1-phenylethanaminium bromide2006In: Acta Crystallographica Section E: Structure Reports Online, ISSN 1600-5368, E-ISSN 1600-5368, Vol. 62, p. O2556-O2557Article in journal (Refereed)
    Abstract [en]

    The title compound, C8H12N+.Br-, was obtained from an aqueous solution of (R)-1-phenylethanamine and racemic 2,3-dibromosuccinic acid. It features a three-dimensional network of N-H center dot center dot center dot Br hydrogen bonds.

  • 41.
    Fischer, Andreas
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    (R)-1-Phenylethanaminium-(S,S)-2,3-dibromosuccinate-(R,R)-2,3-dibromosuccinic acid water (2/1/1/2)2006In: Acta Crystallographica Section E: Structure Reports Online, ISSN 1600-5368, E-ISSN 1600-5368, Vol. 62, p. O1281-O1283Article in journal (Refereed)
    Abstract [en]

    From an aqueous solution of racemic 2,3-dibromosuccinic acid and (R)-1-phenylethanamine, crystals of the title compound, C8H12N+ .0.5C(4)H(2)Br(2)O(4)(2-) .0.5C(4)H(4)Br(2)O(4)(.)H(2)O, were obtained in almost quantitative yield. The structure contains both enantiomers of the starting material, dibromosuccinic acid. The S, S enantiomer is present as a dianion and the R, R enantiomer as the neutral acid; both of these components lie on twofold rotation axes. The structure features a complex two-dimensional network of hydrogen bonds.

  • 42.
    Fischer, Andreas
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Redetermination of HI3O8, an adduct of formula HIO3 center dot I2O52005In: Acta Crystallographica Section E: Structure Reports Online, ISSN 1600-5368, E-ISSN 1600-5368, Vol. 61, p. I278-I279Article in journal (Refereed)
    Abstract [en]

    Crystals of commercial iodic( V) acid, HIO3, were investigated using single-crystal and powder X-ray diffraction. The crystals turned out to be HI3O8 or (HIO3I2O5)-I-. [iodic acid-diiodine pentaoxide (1/1)] instead, whose structure has been determined previously [Feikema & Vos (1966). Acta Cryst. 20, 769-777]. Redetermination of the structure gave higher precision and allowed the location of the H atom.

  • 43.
    Fischer, Andreas
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    (R)-phenylethanaminium fluoride monohydrate2006In: Acta Crystallographica Section E: Structure Reports Online, ISSN 1600-5368, E-ISSN 1600-5368, Vol. 62, p. O5834-O5835Article in journal (Refereed)
    Abstract [en]

    The title compound, C8H12FN.H2O, was crystallized from an aqueous solution. The crystal structure features N-H...F, N-H...O and O-H...F hydrogen bonding.

  • 44.
    Fischer, Andreas
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Trisilver(I) citrate2011In: Acta Crystallographica Section E: Structure Reports Online, ISSN 1600-5368, E-ISSN 1600-5368, Vol. 67, p. M255-U1507Article in journal (Refereed)
    Abstract [en]

    Trisilver(I) citrate, 3Ag(+)center dot C6H5O73-, was obtained by evaporation of a saturated aqueous solution of the raw material that had been obtained from sodium dihydrogen citrate and silver nitrate. It features one formula unit in the asymmetric unit. There is an intramolecular O-H center dot center dot center dot O hydrogen bond between the OH group and one of the terminal carboxylate groups. Different citrate groups are linked via the three Ag+ ions, yielding a three-dimensional network with rather irregular [AgO4] polyhedra.

  • 45.
    Fischer, Andreas
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Lindsjo, M.
    gamma-HIO3 - a metastable, centrosymmetric polymorph of iodic acid2005In: Zeitschrift für Anorganische und Allgemeines Chemie, ISSN 0044-2313, E-ISSN 1521-3749, Vol. 631, no 9, p. 1574-1576Article in journal (Refereed)
    Abstract [en]

    From solutions of chromium(III) perchlorate and periodic acid, single crystals of gamma-HIO3 were obtained and characterized by single-crystal X-ray diffraction, Raman spectroscopy and thermal analysis. The compound crystallizes in the orthorhombic crystal system, space group Pbca (a = 563.92, b = 611.10, c = 1507.16 pm). The structure is built up by dimers (HIO3)(2), which are formed by hydrogen bonds. The crystals are metastable and transform into the stable modification, alpha-HIO3, within a couple of weeks.

  • 46.
    Fischer, Andreas
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Nordström, Fredrik
    KTH, School of Chemical Science and Engineering (CHE), Chemical Engineering and Technology, Transport Phenomena.
    (2/1) p-Hydroxybenzoic acid-1,4-Dioxane SolvateManuscript (Other academic)
  • 47.
    Fischer, Andreas
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Palladino, G.
    Tetra-n-butylammonium di-mu-hydroxobis dinitratodioxouranate(VI)2005In: Acta Crystallographica Section E: Structure Reports Online, ISSN 1600-5368, E-ISSN 1600-5368, Vol. 61, p. M1542-M1544Article in journal (Refereed)
    Abstract [en]

    From an aqueous solution of uranyl nitrate hexahydrate and tetra-n-butylammonium nitrate, single crystals of the title compound, (C16H36N)(2)[U-2(NO3)(4)(OH)(2)O-4], were obtained. The structure features a dimeric hydroxo-bridged tetranitratodihydroxobis[ dioxouranate(VI)] dianion.

  • 48.
    Fischer, Andreas
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Pettersson, Henrik
    Hagfeldt, Anders
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry.
    Boschloo, Gerrit
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Physical Chemistry.
    Kloo, Lars A.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Gorlov, Mikhail
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Crystal formation involving 1-methylbenzimidazole in iodide/triiodide electrolytes for dye-sensitized solar cells2007In: Solar Energy Materials and Solar Cells, ISSN 0927-0248, E-ISSN 1879-3398, Vol. 91, no 12, p. 1062-1065Article in journal (Refereed)
    Abstract [en]

    Nitrogen heterocyclic compounds, such as N-methylbenzimidazole (MBI), are commonly used as additives to electrolytes for dye-sensitized solar cells (DSCs), but the chemical transformation of additives in electrolyte solutions remains poorly understood. Solid crystalline compound (MBI)(6)(MBI-H+)(2)(I-)(I-3(-)) (1) was isolated from different electrolytes for DSCs containing MBI as additive. The crystal structure of I was determined by single-crystal X-ray diffraction. In the crystal structure, 1 contains neutral and protonated MBI fragments; iodide and triiodide anions form infinite chains along the crystallographic a-axis. The role of the solvent and additives in the crystallization process in electrolytes is discussed.

  • 49.
    Fischer, Andreas
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Swamy, M. T.
    Narayana, B.
    Yathirajan, H. S.
    rac-Ethyl 3-(3-bromo-2-thienyl)-2-oxo-6-(4-propoxyphenyl)cyclohex-3-ene-1-carboxyl ate2008In: Acta Crystallographica Section E: Structure Reports Online, ISSN 1600-5368, E-ISSN 1600-5368, Vol. 64, p. O2152-U2248Article in journal (Refereed)
    Abstract [en]

    The racemic title compound, C22H23BrO4S, crystallizes with two molecules in the asymmetric unit. The dihedral angles between the thiophene and phenyl rings are 71.64 (17) and 73.41 (17)degrees.

  • 50.
    Fischer, Andreas
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Yathirajan, H. S.
    Ashalatha, B. V.
    Narayana, B.
    Sarojin, B. K.
    (7RS,8SR)-ethyl 6-(1,3-benzodioxol-5-yl)-3-(3-bromo-2-thienyl)-2-oxocyclohex-3-ene-1-carboxylate2007In: Acta Crystallographica Section E: Structure Reports Online, ISSN 1600-5368, E-ISSN 1600-5368, Vol. 63, p. O3616-U4513Article in journal (Refereed)
    Abstract [en]

    The title compound, C20H17BrO5S, crystallizes as a racemate. The dihedral angle between the thiophene and benzene rings is 66.91 (13)degrees.

1234 1 - 50 of 192
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