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  • 1. 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.

  • 2. Briggner, Lars-Erik
    et al.
    Kloo, Lars
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Rosdahl, Jan
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Svensson, Per H.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    In Silico Solid State Perturbation for Solubility Improvement2014In: ChemMedChem, ISSN 1860-7179, E-ISSN 1860-7187, Vol. 9, no 4, p. 724-726Article in journal (Refereed)
    Abstract [en]

    Solubility is a frequently recurring issue within pharmaceutical industry, and new methods to proactively resolve this are of fundamental importance. Here, a novel methodology is reported for intrinsic solubility improvement, using insilico prediction of crystal structures, by perturbing key interactions in the crystalline solid state. The methodology was evaluated with a set of benzodiazepine molecules, using the two-dimensional molecular structure as the only a priori input. The overall trend in intrinsic solubility was correctly predicted for the entire set of benzodiazepines molecules. The results also indicate that, in drug compound series where the melting point is relatively high (i.e., brick dust compounds), the reported methodology should be very suitable for identifying strategically important molecular substitutions to improve solubility. As such, this approach could be a useful predictive tool for rational compound design in the early stages of drug development.

  • 3.
    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.

  • 4.
    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.

  • 5.
    Kloo, Lars
    et al.
    KTH, Superseded Departments, Chemistry.
    Rosdahl, Jan
    KTH, Superseded Departments, Chemistry.
    Svensson, Per H.
    KTH, Superseded Departments, Chemistry.
    On the Intra- and Intermolecular Bonding in Polyiodides2002In: European Journal of Inorganic Chemistry, ISSN 1434-1948, E-ISSN 1099-1948, no 5, p. 1203-1209Article in journal (Refereed)
    Abstract [en]

    The nature of intra- and intermolecular interactions of poly-iodides has been investigated by means of quantum chemical methods and structural statistical data. In the region of "secondary bonds" the interaction is adequately described in terms of covalent bonding accompanied by dispersion. At greater distances the interaction is dominated by ion-quadrupole interactions between ionic and neutral iodine building blocks of the polyiodide structures.

  • 6.
    Kloo, Lars
    et al.
    KTH, Superseded Departments, Chemistry.
    Rosdahl, Jan
    KTH, Superseded Departments, Chemistry.
    Taylor, Michael J.
    The nature of subvalent gallium and indium in aqueous media2002In: Polyhedron, ISSN 0277-5387, E-ISSN 1873-3719, Vol. 21, no 5-6, p. 519-524Article in journal (Refereed)
    Abstract [en]

    Subvalent gallium can exist in aqueous solutions as Ga-Ga bonded gallium(II) species stabilised by halide ligands in the form of the complex anions Ga2X62- (X = Cl, Br or I) whose formation and reactivity are discussed. Gallium(I) compounds and mixed valence compounds of gallium react vigorously with water, converting any Ga+ ions into Ga(III) products. Indium(I) is more tolerant of water, so that perchlorate and other non-complexing aqueous media can support In+ ions at concentrations up to 10(-3) mol l(-1) before disproportionation to In(0) and In(III) occurs. Subvalent indium concentrations of approximately 10(-1) mol l(-1) are attained in halogen acid solution, particularly HBr which yields red, solid InBr upon dilution. Spectroscopic data suggest the precursor is an In(II)-In(II) bromide complex (probably In2Br62-) capable of breaking up into In(I) and In(III) products.

  • 7. Kuznetsov, Alexei N.
    et al.
    Kloo, Lars
    KTH, Superseded Departments, Chemistry.
    Lindsjö, Martin
    KTH, Superseded Departments, Chemistry.
    Rosdahl, Jan
    KTH, Superseded Departments, Chemistry.
    Stoll, Hermann
    Ab initio Calculations on Bismuth Cluster Polycations2001In: Chemistry - A European Journal, ISSN 0947-6539, E-ISSN 1521-3765, Vol. 7, no 13, p. 2821-2828Article in journal (Refereed)
    Abstract [en]

    Ab initio calculations on bismuth polycationic species of the types Bi-n((n-2)+), Bi-n((n-4)+), and Bi-n((n-6)+) (n = 3 -12) were performed at the Hartree -Fock and density functional theory levels in order to investigate their general properties and the applicability of Wade's rules on bismuth polycations. Some exceptions to Wade's rules were encountered, and, moreover, several predicted and calculated minima shaw only meta-stable behavior. The bonding in bismuth polycations is characterized by a high degree of electron delocalization and "three-dimensional aromaticity".

  • 8.
    Rosdahl, Jan
    KTH, School of Chemical Science and Engineering (CHE), Chemistry.
    Geometric and Electronic Structure of Metal-Metal Bonded Systems2005Doctoral thesis, comprehensive summary (Other scientific)
  • 9.
    Rosdahl, Jan
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    Fässler, Thomas F.
    Kloo, Lars
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
    On the Structure of Sn9(4-) Cluster in Liquid and Solid State2005In: European Journal of Inorganic Chemistry, ISSN 1434-1948, E-ISSN 1099-1948, no 14, p. 2888-2894Article in journal (Refereed)
    Abstract [en]

    The nonastannide clusters have been investigated usingEXAFS, NMR and Raman spectroscopy as well as quantum chemical calculations explicitly considering a model cationic field and solid-state statistics. NMR spectroscopic andEXAFS results are basically identical to those previously published and consistent with a fluctional model of the cluster. The quantum chemical calculations show that there is no significant difference in energy between the two model geometries, C4v and D3h, and that the vibrational frequencies are very low, clearly indicating that the cluster is expected to be fluctional. The solid-state statistics show that both model geometries can be used to describe all known nonastannide structures with reasonable success, illustrating that the classification of the nonastannide clusters in terms of specific symmetries is entirely arbitrary.

  • 10.
    Rosdahl, Jan
    et al.
    KTH, Superseded Departments, Chemistry.
    Gorlov, Mikhail
    KTH, Superseded Departments, Chemistry.
    Fischer, Andreas
    KTH, Superseded Departments, Chemistry.
    Kloo, Lars
    KTH, Superseded Departments, Chemistry.
    Synthesis and Crystal Structures of Di- and Trimercury Chlorogallates2004In: Zeitschrift für Anorganische und Allgemeines Chemie, ISSN 0044-2313, E-ISSN 1521-3749, Vol. 630, no 5, p. 760-762Article in journal (Refereed)
    Abstract [en]

    Mercury(I) chloride reacts with gallium(III) chloride in benzene/1,2-dichlorobenzene solution to give the binuclear compound Hg-2(GaCl4)(2) (1). Reduction of mercury(I) chloride with mercury in gallium(III) chloride-benzene mixture leads to the trinuclear compound Hg-3(GaCl4)(2) (2). The crystal structures of 1 and 2 were determined by single-crystal X-ray diffraction {Hg-2(GaCl4)(2): triclinic, P (1) over bar, a = 645.21(3), b = 654.44(3), c = 927.17(7) pm, alpha = 83.526(2)degrees, beta = 74.915(2)degrees, gamma = 61.863(3)degrees; Hg-3(GaCl4)(2): monoclinic, P2(1)/c, a = 715.79(1), b = 1501.59(4), c = 1421.43(4) pm, beta = 98.9798(9)degrees}.

  • 11.
    Rosdahl, Jan
    et al.
    KTH, Superseded Departments, Chemistry.
    Kloo, Lars
    KTH, Superseded Departments, Chemistry.
    On the Stability of Cd2(2+) and Zn2(2+) Ions. A Theoretical StudyManuscript (Other academic)
  • 12.
    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.

  • 13. Svensson, Per H.
    et al.
    Rosdahl, Jan
    Kloo, Lars
    Metal Iodides in Polyiodide Networks -The Structural Chemistry of Complex Gold Iodides with Excess of Iodine1999In: Chemistry - A European Journal, ISSN 0947-6539, E-ISSN 1521-3765, Vol. 5, no 1, p. 305-311Article in journal (Refereed)
    Abstract [en]

    Theoretical calculations that compare the Ij ion and the [AuI4](-) ion show that they are closely related and have potential energy surface (PES) minima corresponding to an L-shaped structure. These calculations also indicate that the I-3(-) and [AuI2](-) ions should be exchangeable. These results were confirmed by the synthesis of the compounds (Et3S)[AuI4]. 2I(2) (1) and (Me3S)(2)[AuI4][I-3] (4), which have been characterised by X-ray diffraction, Raman and far-IR spectroscopy. The structure of 1 is made up of [AuI4](-) units coordinated by infinite zig-zag chains of I, molecules, and can be regarded as [AuI4](-) ions incorporated into a polyiodide network. The structure of 4 is closely related to those of the compounds of the M2Au2X6 family (M = Cs+, Rb+, NH4+, K+; X = Cl-, Br-, I-) which consist of square-planar [AuX4](-) and linear [AuX2](-) ions. However, in the structure of 4, the [AuX2](-) ions are replaced by IS ions.

  • 14. Ulvenlund, Stefan
    et al.
    Rosdahl, Jan
    KTH, Superseded Departments, Chemistry.
    Fischer, Andreas
    KTH, Superseded Departments, Chemistry.
    Schwerdtfeger, Peter
    Kloo, Lars
    KTH, Superseded Departments, Chemistry.
    Hard Acid and Soft Base Stabilisation of Di- and Trimercury Cations in Benzene Solution - A Spectroscopic, X-ray Scattering, and Quantum Chemical Study1999In: European Journal of Inorganic Chemistry, ISSN 1434-1948, E-ISSN 1099-1948, no 4, p. 633-642Article in journal (Refereed)
    Abstract [en]

    Hg2Cl2 dissolves in GaCl3/benzene solution to yield Hg-2(2+) and chlorogallate(III) ions, GanCl3n+1-. In such solutions, Hg-2(2+) can be reduced to Hg-3(2+) by metallic mercury. Solubility measurements show that one mol of Hg is oxidised per mol of Hg-2(2+). The Hg-3(2+) ion gives a strong band at 110 cm(-1) in the Raman spectrum and Hg-Hg correlations at about 2.60 and 5.15 Angstrom in the radial distribution function obtained by Liquid X-ray scattering. - Hg-3(2+) can also be synthesised in high yield by direct oxidation of metallic mercury by Ga-III in GaCl3/benzene solution. In contrast, mercury is insoluble in neat Liquid GaCl3 and only sparingly soluble in GaCl3/KCl melts. It therefore seems likely that the thermodynamic stabilisation of subvalent mercury species in benzene solution not only relies on the traditional acid stabilisation provided by the hard Lewis acid GaCl3, but also on a "soft-base stabilisation" provided by interactions between the aromatic molecules and the cations. Evidence for such specific interactions between Hg-m(2+) cations and C6H6 are observed in the Raman spectra: The totally symmetric C6H6 band at 991 cm(-1) is found to split in the presence of Hg-m(2+) ions and to give new peaks at 978 (m = 2) and 982 (m = 3) cm(-1). - In order to further elucidate the cluster-arene interactions, ab initio and density functional calculations were performed for the model compounds Hg-m(C6H6)(2)(2+) and HgmCl2(C6H6)(2), m = 2 and 3. The calculations show that both models represent coordinations modes which are feasible for Hg-m(2+) ions. However, the calculated vibrational frequencies for the Hg-m(C6H6)(2)(2+) models with eta(1)/quasi-eta(3) coordination of the benzene molecules along the Hg-Hg vector are most consistent with the body of experimental and literature data. The counterions are thus suggested to occupy secondary coordination sites.

  • 15.
    Åkerstedt, Josefin
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Rosdahl, Jan
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Persson, Per
    Umeå University.
    Kloo, Lars
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Arsenic Clusters in Solution: An Experimental and A Priori Theoretical EXAFS StudyManuscript (preprint) (Other academic)
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