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  • 1.
    Ahlquist, Mårten
    et al.
    Lund University.
    Gustafsson, Mikaela
    Karlsson, Magnus
    Thaning, Mikkel
    Axelsson, Oskar
    Wendt, Ola F.
    Rhodium(I) hydrogenation in water: Kinetic studies and the detection of an intermediate using C-13{H-1} PHIPNMR spectroscopy2007In: Inorganica Chimica Acta, ISSN 0020-1693, E-ISSN 1873-3255, Vol. 360, no 5, p. 1621-1627Article in journal (Refereed)
    Abstract [en]

    The mechanism for hydrogenation of dimethylmaleate in water using cationic rhodium complexes with water-soluble bi-dentate phosphines has been investigated using kinetics and a novel method for the indirect detection of intermediates in catalytic hydrogenation reactions, whereby a late intermediate was detected. A mechanism is proposed involving fast, irreversible substrate binding followed by a rate-determining reaction with dihydrogen.

  • 2. Baryshnikova, A. T.
    et al.
    Minaev, B. F.
    Baryshnikov, Gleb V.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.
    Ågren, Hans
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.
    Computational study of the structure and magnetic properties of the weakly-coupled tetranuclear square-planar complex of Cu(II) with a tetraporphyrin sheet2019In: Inorganica Chimica Acta, ISSN 0020-1693, E-ISSN 1873-3255, Vol. 485, p. 73-79Article in journal (Refereed)
    Abstract [en]

    Owing to the fact that weakly-coupled Cu(II) complexes are potentially applicable in the fields of spintronics and single-molecule magnets we have studied one particularly conspicuous case – a tetranuclear square-planar complex of Cu(II) ions with a π-extended tetraporphyrin ligand (Tetrahedron, 2008, 64, 11433), the structural criteria of which, with very long distances between the paramagnetic centers, can sensibly define the exchange coupling constants and magnetic behaviour. We use the “broken symmetry” density functional theory formalism for various spin states (open-shell singlet, triplet and quintet states). The calculated value of the magnetic exchange integral corresponds to a very weak antiferromagnetic coupling between the neighboring Cu(II) ions (Jcalc = –1.48 cm−1(calculated) Jexp = −1.16 cm−1 (experiment)). The opposite Cu(II) ions are coupled ferromagnetically with an extremely small exchange constant (jcalc = 0.09 cm−1 (calculated) that corresponds to the open-shell singlet ground state of the following spin configuration↑↓↑↓. The exchange mechanism between the [Cu(n) + 4N] localized singly-occupied “magnetic” orbitals of the dxy(Cu) + 4sp2(N) nature indicates a diffuse non-zero overlap between them on the Carbon atoms of the organic ligand. The numerical analysis of atomic spin densities and corresponding decomposition coefficients for the singly-occupied “magnetic” orbitals confirm the proposed exchange mechanism. This superexchange pathway is mediated by the in-plane sp2-hybrid orbitals of the Carbon atoms that couple four [Cu + 4N] fragments by the σ-bond system. For more detailed characterization of the target system a topological analysis of electron density distributions in the high-spin quintet states has been carried out using the Bader's method “quantum theory of atoms in molecules”.

  • 3.
    Boschloo, Gerrit
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Physical Chemistry.
    Hagfeldt, Anders
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry.
    Photoinduced absorption spectroscopy as a tool in the study of dye-sensitized solar cells2008In: Inorganica Chimica Acta, ISSN 0020-1693, E-ISSN 1873-3255, Vol. 361, no 3, p. 729-734Article in journal (Refereed)
    Abstract [en]

    Photoinduced absorption (PIA) spectroscopy, where the excitation is provided by a square-wave modulated (on/off) monochromatic light source, is a versatile tool in the study of dye-sensitized solar cells. Spectra of transient species, such as the oxidized dye, can easily be obtained and their kinetics can be explored using frequency or time-resolved techniques. Experimental PIA conditions can be kept close to typical solar cell operating conditions, allowing extraction of relevant time constants. PIA is also a suitable method to study the quality of pore filling in case of solid hole conductors. Dye molecules that are not in direct contact with the hole conductor will have long lifetimes in their oxidized state and appear clearly in the PIA spectrum. The basic principles of PIA are explained using the example of electron injection and recombination in dye-sensitized TiO2 in the absence of redox electrolyte.

  • 4. Duan, Lele
    et al.
    Wang, Mei
    Li, Ping
    Wang, Ning
    Wang, Fujun
    Sun, Licheng
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry.
    Synthesis, protonation and electrochemical properties of trinuclear NiFe2 complexes Fe-2(CO)(6)(mu(3)-S)(2) Ni(Ph2PCH2)(2)NR (R = n-Bu, Ph) with an internal pendant nitrogen base as a proton relay2009In: Inorganica Chimica Acta, ISSN 0020-1693, E-ISSN 1873-3255, Vol. 362, no 2, p. 372-376Article in journal (Refereed)
    Abstract [en]

    Two trinuclear NiFe2 complexes Fe-2(CO)(6)(mu(3)-S)(2)[Ni(Ph2PCH2)(2)NR] (R = n-Bu, 1; Ph, 2) containing an internal base were prepared as biomimetic models for the active sites of FeFe and NiFe hydrogenases. Treatment of complex Fe-2(CO)(6)(mu(3)-S)(2)[Ni(Ph2PCH2)(2)N(n-Bu)] (1) with HOTf gave an N-protonated complex [Fe-2(CO)(6)(mu(3)-S)(2){Ni(Ph2PCH2)(2)NH(n-Bu)}][OTf] ([1H][OTf]). The structures of complexes 1, 2 and [1H][OTf] were determined by X-ray crystallography, which shows that the proton held by the N atom of [1H][OTf] lies in an equatorial position. Cyclic voltammograms of complexes 1 and [1H][OTf] were studied and compared with that of Fe-2(CO)(6)(mu(3)-S)(2)[Ni(dppe)].

  • 5.
    Farahani, Pooria
    et al.
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
    Zendehdel, Mahmoud
    Yaghoobi Nia, Narges
    Nasr-Esfahani, Mojtaba
    Karbaschi, Mohamad Reza
    A combined computational and experimental study on the hydrogen bonding with chloride ion in a crab-claw like site of a new chromium Schiff base complex2016In: Inorganica Chimica Acta, ISSN 0020-1693, E-ISSN 1873-3255, Vol. 44, p. 150-161Article in journal (Refereed)
    Abstract [en]

    A combined experimental and computational study to understand the nature of the hydrogen bonding ina crab-claw site of a new synthesized chromium Schiff base complex is reported. The fully optimizedequilibrium structures of the Cr(III) complex in the presence and absence of chloride ion are obtainedat the B3LYP functional in conjunction with LanL2DZ basis set. The crystal structure of the chromiumSchiff base complex consists of [CrL2]+ cation, in which L is a tridentate Schiff base ligand with full nameof N-(2-(2-hydroxyethylamino)ethyl)5-methoxysalicylideneimine, and a chloride anion, in the asymmetricunit. The chromium(III) cation possesses a distorted octahedral geometry, coordinated with four nitrogenand two phenoxo oxygen atoms derived from two chelate Schiff base ligands. The harmonicvibrational frequencies, infrared intensities and Raman scattering activities of the complexes are alsoreported. The scaled computational geometry and vibrational wavenumbers are in very good agreementwith the experimental values of single crystal X-ray diffraction and FT-IR, respectively. The electronicproperties calculations of the complexes are also performed at the TD-B3LYP/LanL2DZ level of theory.The spectroscopic excitation parameters obtained for frontier molecular orbitals of the complexes arereported as well. These findings are in good agreement with the experimental UV–Vis diffuse-reflectancespectroscopy. Parabolic diagrams are derived for the chloride insertion and hydrogen bonding in thecrab-claw site with the average optimized H H distances of the effective hydrogen atoms in the crabclawsite as reaction coordinate.

  • 6. Gao, W. M.
    et al.
    Liu, J. H.
    Ma, C. B.
    Weng, L. H.
    Jin, K.
    Chen, C. N.
    Akermark, B.
    Sun, Licheng C.
    Synthesis, structures and electrochemical properties of amino-derivatives of diiron azadithiolates as active site models of Fe-only hydrogenase2006In: Inorganica Chimica Acta, ISSN 0020-1693, E-ISSN 1873-3255, Vol. 359, no 4, p. 1071-1080Article in journal (Refereed)
    Abstract [en]

    The preparation and characterization of two novel amino-incorporated sulfur-bridged dinuclear iron (I) complexes of the type [NR(mu-SCH2)2]Fe-2(CO)(6), one being amino protected [N(CH2CH2NHTs)(mu-SCH2)(2)]Fe-2(CO)(6) (8) and the other [(mu-SCH2)(2)Fe-2(-CO)(6)NCH2CH2N (mu-SCH2)(2)]Fe-2(CO)(6) (9) are described. These two complexes are readily prepared in a S(N)2 manner between double lithium anion and bis(chloromethyl) amine derivatives. The structures of 8 and 9 were characterized by IR, H-1, C-13 NMR, MS and HRMS spectra and further determined by X-ray analyses. Protonation of complex 8 gave the mono N-protonated product, while for 9 the protonation occurred in both of the N atoms. The redox properties were evaluated by cyclic voltammograms. It was shown that these two complexes can catalyze electrochemical reduction of proton to molecular hydrogen.

  • 7.
    Gorlov, Mikhail
    et al.
    KTH, Superseded Departments, Chemistry.
    Fischer, Andreas
    KTH, Superseded Departments, Chemistry.
    Kloo, Lars A.
    KTH, Superseded Departments, Chemistry.
    Binuclear palladium(I) and platinum(I) dimers stabilized by aromatic ligands: synthesis, structural characterization and reactivity with carbon monoxide2003In: Inorganica Chimica Acta, ISSN 0020-1693, E-ISSN 1873-3255, Vol. 350, p. 449-454Article in journal (Refereed)
    Abstract [en]

    Reaction of PdCl2 with excess of GaCl3 in aromatic solvents leads to binuclear compounds of the general formula [Pd2X2(arene)(2)], where arene = C6H6, X- = GaCl7- (1); arene = C7H8, X- = GaCl4- (2). The solid-state structures of compounds 1 and 2 have been determined by X-ray crystallography. Two molecules of the arene are bound to the dipalladium unit. The compounds 1 and 2 do not react with triphenyl phosphine. Reaction of carbon monoxide with 1 in benzene solution yields [Pd-2(GaCl4)(2)(C6H6)(2)] (3), for which the crystal structure has also been determined. The compound [Pt-2(GaCl4)(2)(C10H10)(2)].2C(6)H(6) (4), which was obtained by reaction of K-2[PtCl4] with GaCl3 and naphthalene in a benzene solution, has a similar structure in the solid state.

  • 8.
    Gorlov, Mikhail
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    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.
    Dimeric palladium and platinum complexes isolated in Lewis-acidic media2009In: Inorganica Chimica Acta, ISSN 0020-1693, E-ISSN 1873-3255, Vol. 362, no 2, p. 605-609Article in journal (Refereed)
    Abstract [en]

    The synthesis and X-ray characterization of binuclear dipalladium(I) and diplatinum(I) p-xylene complexes [Pd-2(eta(6)-C8H10)(2)(mu-Cl/Br)(2)(GaCl3)(2)] (1) and [Pt-2(eta(6)-C8H10)(2)(Ga2Br7)(2)] (5) are reported. It was established that the toluene ligands in the palladium complex [Pd-2(eta(6)-C7H8)(2)(GaCl4)(2)] (3) can be substituted by naphthalene without disruption of the metal-metal bond. The reaction of 3 with Pd(PPh3)(4) leads to the formation of a dipalladium(II) mu-diphenylphosphido compound [Pd2(mu- PPh2)(PPh3)(4)] (GaCl4)(2) center dot 4(C7H8) (4), most likely also involving a bridging mu-H ligand.

  • 9. Huang, D. U.
    et al.
    Zhang, X. F.
    Chen, C. N.
    Chen, F.
    Liu, Q. T.
    Liao, D. Z.
    Li, L. C.
    Sun, Licheng C.
    Synthesis, structural characterization and magnetic properties of 2-pyrazinecarboxylate manganese compounds Mn(pyz)(2)(H2O)(4) and MnCl(pyz)(H2O) (n) (pyz=2-pyrazinecarboxylate)2003In: Inorganica Chimica Acta, ISSN 0020-1693, E-ISSN 1873-3255, Vol. 353, p. 284-291Article in journal (Refereed)
    Abstract [en]

    Two pyz complexes [Mn(pyz)(2)(H2O)(4)] (1) and [MnCl(pyz)(H2O)] (2) have been synthesized and structurally characterized. Complex 1 contains an eight-coordinate Mn(II) ion with square anti-prismatic geometry. The extensive intermolecular hydrogen-bonding interactions of O-carboxyl...H-O-aqua correlate the complex molecules, forming 2D polymeric layer structure. The structure of complex 2 contains 1D Mn/pyz chains, which link to each other by double mu(2)-Cl bridges to form 2D layer with Mn...Mn distance of 3.664 Angstrom. Hydrogen-bonding interactions of O-carboxyl...H-O-aqua are found between the layers to correlate the 2D layers to form a 3D framework. In addition, the variable temperature magnetic susceptibilities of complex 2 were measured and weak ferromagnetic exchange interactions between the neighboring magnetic species were found with J = 0.42 cm(-1).

  • 10. Jaskova, Jana
    et al.
    Miklos, Dusan
    Korabik, Maria
    Jorik, Vladimir
    Segl'a, Peter
    Kalinakova, Barbora
    Hudecova, Daniela
    Svorec, Jozef
    Fischer, Andreas
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Mrozinski, Jerzy
    Lis, Tadeusz
    Melnik, Milan
    Synthesis, spectral and magnetic properties and crystal structures of copper(II) pyridinecarboxylates as potential antimicrobial agents2007In: Inorganica Chimica Acta, ISSN 0020-1693, E-ISSN 1873-3255, Vol. 360, no 8, p. 2711-2720Article in journal (Refereed)
    Abstract [en]

    Synthesis and characterization of six new complexes [Cu[2,6-(MeO)(2)nic)(2)(H2O)](2) (1), [Cu{2,6-(MeO)(2)nic)(2)(H2O)](2)center dot 3DMF (2), where 2,6-(MeO)(2)nic is 2,6-dimethoxynicotinate and DMF is N,N-dimethylformamide, [Cu(3-pyacr)(2)(H2O)(2)](n) (3), where 3-pyacr is trans-3-(3-pyridyl)acrylate, [Cu(en)(2)(H2O)(2)]X-2, where X is 2,6-(MeO)(2)nic (4) or 3-pyacr (5) and en is ethylenediamine, and [Cu(3-pyacr)(2)(dien)([mu-H2O)(0.5)](2) center dot 7H(2)O (6), where then is diethylenetriamine are reported. The characterizations were based on elemental analysis, infrared, electronic and EPR spectra, and magnetic measurements over a temperature range of 1.8-300 K. Crystal structures of complexes 2, 4 and 6 have been determined by X-ray single crystal structure analysis. The available evidence supports dimeric structure of the acetate type for 1 and 2. Crystal structure of polymeric complex 3 has been determined from X-ray powder diffraction data. The 3-pyacr anions in pairs form bridges between two octahedrally surrounded copper(II) atoms in such a way that one 3-pyacr is coordinated to the first Cu-II by an oxygen atom of its carboxyl group and to the second Cu-II by the nitrogen atom of its pyridine ring, while the other is coordinated to the same two Cu-II atoms in a similar way, but the other way round. Environment about the copper(II) atom for 4 and 5 is a square bipyramid (4+2). In complex 6 both Cu-II central atoms are bridged only by an axial water molecule forming a dimeric structure with the considerably long separation of Cu-II atoms of 5.194 angstrom and the angle Cul-O3-Cula of 150.79 degrees. Moreover, results of the quantitative determination of antimicrobial activity of the complexes as well as above organic ligands alone are discussed.

  • 11. Johansson, A
    et al.
    Wingstrand, Erica
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry.
    Hakansson, M
    Towards absolute asymmetric synthesis. Synthesis and crystal structure of stereochemically labile MCl(2) (M = Co, Ni, Cu, Zn) complexes with diamine ligands2005In: Inorganica Chimica Acta, ISSN 0020-1693, E-ISSN 1873-3255, Vol. 358, no 12, p. 3293-3302Article in journal (Refereed)
    Abstract [en]

    In search for new conglomerates, seven stereochemically labile complexes between MCl(2), (M = Co, Cu, Ni, Zn) and bidentate ligands, the commercially available N,N,N'-trimethylethane-1,2-diamine (trimeda) and the somewhat bulkier N-isopropyl,N,N',N'-trimethylethane-1,2-diamine (itmeda), have been synthesized and characterized using single crystal X-ray diffraction. The trimeda and itmeda ligands exhibit chirogenic nitrogen centers and may form chiral metal complexes that are candidates for total spontaneous resolution. Copper(II) chloride forms the dimeric meso complexes [{CuCl(2)(trimeda)}(2)](1) and [{CuCl(2)(itmeda) }(2)] (2), while [CoCl(2)(trimeda)(2)] (3) and [NiCl(2)(trimeda)(2)] (4) exhibit six-coordinate but chiral (R,R)- and (S,S)-complexes. Three examples of the chiral target complex, comprising four-coordinate stereochemically labile monomers, was successfully prepared, viz. [NiCl(2)(itmeda)] (5), [ZnCl(2)(itmeda)] (6), and [CoCl(2)(itmeda)] (7). In all seven complexes, the lambda-conformation of the five-membered trimeda-metal chelate ring corresponds to the (S)-configuration at nitrogen, and vice versa. Supramolecular interactions in 3 and 4 form hydrogen-bonded heterochiral ribbons. However, crystals of 5-7 display homochiral interactions resulting in polar phases. Weak CH-Cl interactions in 5 and 6 form homochiral layers. In 7, interactions form homochiral helices along the a-axis.

  • 12. Kritikos, M.
    et al.
    Ma, G. B.
    Bodor, A.
    Glaser, Julius
    KTH, Superseded Departments, Chemistry.
    Novel bis(diethylenetriamine)thallium(III) complex. Synthesis and characterization in pyridine solution and in solid2002In: Inorganica Chimica Acta, ISSN 0020-1693, E-ISSN 1873-3255, Vol. 331, p. 224-231Article in journal (Refereed)
    Abstract [en]

    A new complex of thallium(ill) with the nitrogen donor ligand diethylenetriamine (dien) has been prepared and characterized by multinuclear NMR (H-1, C-13. Tl-205), infrared and Raman spectroscopy. and X-ray diffraction. In solution, the symmetric s-facial isomer of [Tl(dien)(2)](3+) is formed. This is a fluxional molecule even at low temperature (235 K): therefore, the different rotamers cannot be observed separately. A complete characterization of the complex is given from its non-trivial NMR spectra. The crystal structure of [Tl(dien)(2)](ClO4)(3).H2O shows u-facial geometry. where the coordination environment around thallium can be described as a distorted trigonal prism.

  • 13. Ma, G. B.
    et al.
    Fischer, Andreas
    KTH, Superseded Departments, Chemistry.
    Ilyukhin, A.
    Glaser, Julius
    KTH, Superseded Departments, Chemistry.
    Formation and structure of novel ternary complexes of thallium(III)cyanide-amine (ethylenediamine and triethylenetetramine) in solution and in solid2003In: Inorganica Chimica Acta, ISSN 0020-1693, E-ISSN 1873-3255, Vol. 344, p. 117-122Article in journal (Refereed)
    Abstract [en]

    A novel ternary Tl(III) complex [Tl(en)(2)(CN)](2+) has been synthesized and characterized in solution by NMR and in solid by Raman spectroscopy. This complex has been prepared in the solid state, [Tl(en)(2)(CN)](ClO4)(2) (1), and the related [Tl(tren)(CN)(2)](ClO4) (2), and their crystal structures determined by X-ray diffraction. A linear cyano-bridged supramolecular complex exists in [Tl(en)(2)(CN)](ClO4)(2). In [Tl(tren)(CN)(2)](ClO4), the thallium ion exists in a distorted octahedral geometry cis coordinated cyanides.

  • 14. Ma, G. B.
    et al.
    Fischer, Andreas
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Nieuwendaal, R.
    Ramaswamy, K.
    Hayes, S. E.
    Cd(Il)-ethylenediamine mono- and bimetallic complexes - Synthesis and characterization by Cd-113 NMR spectroscopy and single crystal X-ray diffraction2005In: Inorganica Chimica Acta, ISSN 0020-1693, E-ISSN 1873-3255, Vol. 358, no 11, p. 3165-3173Article in journal (Refereed)
    Abstract [en]

    Formation of three Cd(II)-ethylenediamine (en) complexes ([Cd(en)(n)](2+), n = 1-3) in aqueous solution and in DMSO solvent has been established by means of Cd-113 NMR spectroscopy. It is clearly shown that Cd(II)-en complexes form primarily in basic solutions. A correlation between the Cd-113 NMR chemical shifts and the ethylenediamine (en) coordination number has been observed and discussed. Two single crystals with the composition [Cd-2(en)(5)](ClO4)(4) (1) and [Cd(en)(3)](ClO4)(2) (2) were prepared from aqueous solution, and their structures were determined by single crystal X-ray diffraction. Cd(II) ions are coordinated by six atoms in both compounds, I and 2: via five N-donor atoms and one O-donor atom forming a bimetallic complex 1, and via six N-donor atoms forming a distorted octahedral monometallic complex 2. Raman spectra of complexes 1 and 2 also provide additional evidence that the cis-form of the bridging en is present in complex 1.

  • 15. Ma, G. B.
    et al.
    Ilyukhin, A.
    Glaser, Julius
    KTH, Superseded Departments, Chemistry.
    Toth, I.
    Zekany, L.
    Equilibrium and structure of thallium(III)-ethylenediamine complexes in pyridine solution and in solid2001In: Inorganica Chimica Acta, ISSN 0020-1693, E-ISSN 1873-3255, Vol. 320, no 02-jan, p. 92-100Article in journal (Refereed)
    Abstract [en]

    The formation of three [TI(en)(n)](3+) complexes (n = 1-3) in a pyridine solvent has been established by means of Tl-205 and H-1 NMR. Their stepwise stability constants based on concentrations, K-n = [Tl(en)(n)(3+)]/{[Tl(en)(n-1)(3+)](.)[en]}, at 298 K in 0.5 M NaClO4 ionic medium in pyridine, were calculated from Tl-205 NMR integrals: log K-1 = 7.6 +/- 0.7; log K-2 = 5.2 +/- 0.5 and log K-3 = 2.64 +/- 0.05. Linear correlation between both the Tl-205 NMR shifts and spin-spin coupling Tl-205-H-1 versus the stability constants has been found and discussed. A single crystal with the composition [Tl(en)(3)](ClO4)(3) was synthesized and its structure determined by X-ray diffraction. The Tl3+ ion is coordinated by three ethylenediamine ligands via six N-donor atoms in a distorted octahedral fashion.

  • 16.
    Ma, Gui-Bin
    et al.
    KTH, Superseded Departments, Chemistry.
    Maliarik, Mikhail
    KTH, Superseded Departments, Chemistry.
    Sun, Licheng
    KTH, Superseded Departments, Chemistry.
    Glaser, Julius
    KTH, Superseded Departments, Chemistry.
    Novel porphyrin-thallium-platinum complex with naked metal-metal bond: multinuclear NMR characterization of (tpp)Tl-Pt(CN)(5) (2-) and (thpp)Tl-Pt(CN)(5) (2-) in solution2004In: Inorganica Chimica Acta, ISSN 0020-1693, E-ISSN 1873-3255, Vol. 357, no 14, p. 4073-4077Article in journal (Refereed)
    Abstract [en]

    The novel porphyrin-thallium-platinum complexes with naked metal-metal bond, with the composition [(tpp)Tl-Pt(CN)(5)](2-) (1) and [(thpp)Tl-Pt(CN)(5)](2-) (2) (tpp = tetraphenylporphrin and thpp = tetrakis(4-hydroxyphenyl)-porphine), were synthesized and characterised by multinuclear NMR (Tl-205, Pt-195, C-13 and H-1) and Raman spectroscopies in solution. The presence of a direct Pt-Tl metal-metal bond in the complexes is convincingly confirmed by a very strong one-bond Pt-195-Tl-205 spin-spin coupling (47.8 and 48.3 kHz for 1 and 2, respectively) detected in both Pt and Tl NMR spectra. The corresponding force constant in molecule 1, 1.92 Ncm(-1), was calculated using Raman stretching frequency of the Pt-T1 vibration and is characteristic for a single metal-metal bond.

  • 17.
    Rosdahl, Jan
    et al.
    KTH, Superseded Departments, Chemistry.
    Persson, Ingmar
    Kloo, Lars
    KTH, Superseded Departments, Chemistry.
    Ståhl, Kenny
    On the Solvation of the Mercury(I) Ion. A Structural, Vibration Spectroscopic and Quantum Chemical Study2004In: Inorganica Chimica Acta, ISSN 0020-1693, E-ISSN 1873-3255, Vol. 357, no 9, p. 2624-2634Article in journal (Refereed)
    Abstract [en]

    The structure of the solvated mercury(I) ion in solvents such as water, methanol, dimethylsulfoxide, N,N-dimethylpropyleneurea, acetonitrile and pyridine solution has been studied by means of EXAFS and/or large angle X-ray scattering (LAXS). Raman spectroscopy has been used for the determination of the Hg-Hg stretching frequencies. The Hg-Hg bond length increases with increasing solvating ability of the solvent, while the stretching frequency appears to be almost invariant. The results of quantum chemical calculations indicate a significant influence on the Hg-Hg bond from solvation. The structure of solid anhydrous mercury(I) trifluoromethanesulfonate, Hg 2(CF3SO3)2 (1), has been determined by powder diffraction methods. The structure comprises of discrete molecules, where each mercury binds to an oxygen atom in the anion, forming an almost linear O-Hg-Hg-O entity; the Hg-Hg-O angle is 173°and the Hg-Hg and Hg-O bond lengths are 2.486(6) and 2.099(22) Å, respectively.

  • 18. Spijksma, Gerald I.
    et al.
    Kloo, Lars A.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Bouwmeester, Henny J. M.
    Blank, Dave H. A.
    Kessler, Vadim G.
    Nona-coordinated MO6N3 centers M = Zr, Hf as a stable building block for the construction of heterometallic alkoxide precursors2007In: Inorganica Chimica Acta, ISSN 0020-1693, E-ISSN 1873-3255, Vol. 360, no 6, p. 2045-2055Article in journal (Refereed)
    Abstract [en]

    The modification of zirconium or hafnium alkoxides with diethanolamine, H(2)dea, leads to the formation of unique nona-coordinated M{mu-eta(3)-NH(C2H4O)(2)}(3) cores. The mechanism is used to develop a self-assembly approach to the first thermodynamically stable zirconium-titanium and hafnium-titanium precursors, Zr{mu-eta(3)-NH(C2H4O)(2)}(3)[Ti((OPr)-Pr-i)(3)](2) (1) and Hf{mu-eta(3)-NH(C2H4O)(2))(3)[Ti((OPr)-Pr-i)(3)](2) (2). Mass spectrometric characterization of these compounds demonstrates their volatility. In addition to the solution stability of these compounds the volatility makes them attractive single source precursors for MOCVD and ALD applications. These precursors are also interesting candidates for application in sol-gel synthesis of microporous materials as the stability of the core prevents self-assembly of ligands on the outer surface of the primary particles formed during the hydrolysis. A n-propoxide analog of 1 can be prepared from zirconium n-propoxide but does not yield any crystalline material. It is demonstrated that 1 can be prepared from [Zr((OPr)-Pr-n)((OPr)-Pr-i)(3) ((PrOH)-Pr-i)](2), however, with a lower yield compared to the use of zirconium isopropoxide. The single crystals obtained from systems containing zirconium isopropoxide, titanium isopropoxide and triethanolamine H(3)tea turned out to be Ti-2((OPr)-Pr-i)(2)(mu-eta(4)-NH(C2H4O)(3)}(2))(2) (4). Theoretical calculations indicate that the octacoordinate M{mu-eta(4)-N(C2H4O)(3)}(2) core, anticipated in reaction with H(3)tea, will have metal-nitrogen bonds that are too long for its stabilization. This explains why the formation of 4 is thermodynamically favored over the formation of heterometallic species.

  • 19. Wang, Zhen
    et al.
    Liu, Jianhui
    He, Chengjiang
    Jiang, Shi
    Akermark, Bjoern
    Sun, Licheng
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry.
    Diiron azadithiolates with hydrophilic phosphatriazaadamantane ligand as iron-only hydrogenase active site models: Synthesis, structure, and electrochemical study2007In: Inorganica Chimica Acta, ISSN 0020-1693, E-ISSN 1873-3255, Vol. 360, no 7, p. 2411-2419Article in journal (Refereed)
    Abstract [en]

    Three novel complexes (mu-adt)[Fe-2(CO)(5)PTA] (2-PTA), (mu-adt)[Fe-2(CO)(4)PTA(2)](2-PTA(2)) and (mu-adt)[Fe-2(CO)(5)DAPTA] (2-DAPTA), where adt is SCH2N(CH2CH2CH3)CH2S, PTA stands for 1,3,5-triaza-7-phosphaadamantane and DAPTA is 3,7-diacetyl-1,3,7-triaza-5-phosphabicyclo[3.3.1]nonane, were prepared as the models of the iron hydrogenase active site through controlled CO displacement of (mu-adt)[Fe-2(CO)(6)] with PTA and DAPTA. The coordination configurations of 2-PTA and 2-PTA(2) were characterized by X-ray crystallography. The disubstituted diiron complex 2-PTA(2) features a basal/apical coordination mode, instead of the typical transoid basal/basal configuration. Protonation of three complexes only occurred at the bridging-N atom, rather than at the tertiary nitrogen atom on the PTA or DAPTA ligands. Electrochemical properties of the complexes were studied in acetonitrile or a mixture of acetonitrile and water in the presence of acetic acid, by cyclic voltammetry. The current sensitivity of the reduced species to acid concentration in the presence of H2O is greater than in the pure CH3CN solution.

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