Change search
Link to record
Permanent link

Direct link
BETA
Publications (10 of 15) Show all publications
Briggner, L.-E., Kloo, L., Rosdahl, J. & Svensson, P. H. (2014). In Silico Solid State Perturbation for Solubility Improvement. ChemMedChem, 9(4), 724-726
Open this publication in new window or tab >>In Silico Solid State Perturbation for Solubility Improvement
2014 (English)In: ChemMedChem, ISSN 1860-7179, E-ISSN 1860-7187, Vol. 9, no 4, p. 724-726Article in journal (Refereed) Published
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.

Keywords
crystal engineering, drug design, molecular modeling, solid state structures, solubility
National Category
Physical Chemistry
Identifiers
urn:nbn:se:kth:diva-145593 (URN)10.1002/cmdc.201300454 (DOI)000333749200007 ()2-s2.0-84897989809 (Scopus ID)
Note

QC 20140604

Available from: 2014-06-04 Created: 2014-05-23 Last updated: 2017-12-05Bibliographically approved
Briggner, L.-E., Hendrickx, R., Kloo, L., Rosdahl, J. & Svensson, P. H. (2011). Solid-State Perturbation for Solubility Improvement: A Proof of Concept. ChemMedChem, 6(1), 60-62
Open this publication in new window or tab >>Solid-State Perturbation for Solubility Improvement: A Proof of Concept
Show others...
2011 (English)In: ChemMedChem, ISSN 1860-7179, Vol. 6, no 1, p. 60-62Article in journal (Refereed) Published
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.

Keywords
ab initio calculations, crystal packing, drug design, solubility, X-ray diffraction
National Category
Chemical Sciences
Identifiers
urn:nbn:se:kth:diva-32022 (URN)10.1002/cmdc.201000405 (DOI)000288400000005 ()2-s2.0-78650551533 (Scopus ID)
Note
QC 20110406Available from: 2011-04-06 Created: 2011-04-04 Last updated: 2011-04-06Bibliographically approved
Bring, T., Jonson, B., Kloo, L., Rosdahl, J. & Wallenberg, R. (2007). Colour development in copper ruby alkali silicate glasses.: Part 1. The impact of tin(II) oxide, time and temperature. GLASS TECHNOLOGY-EUROPEAN JOURNAL OF GLASS SCIENCE AND TECHNOLOGY PART A, 48(2), 101-108
Open this publication in new window or tab >>Colour development in copper ruby alkali silicate glasses.: Part 1. The impact of tin(II) oxide, time and temperature
Show others...
2007 (English)In: GLASS TECHNOLOGY-EUROPEAN JOURNAL OF GLASS SCIENCE AND TECHNOLOGY PART A, ISSN 1753-3546, Vol. 48, no 2, p. 101-108Article in journal (Refereed) Published
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.

Keywords
SMALL METALLIC PARTICLES; SOL-GEL PROCESS; OPTICAL-ABSORPTION; PHOSPHATE-GLASSES; RED COLOR; NANOPARTICLES; NANOCLUSTERS; SPECTROSCOPY; SIZE
National Category
Engineering and Technology
Identifiers
urn:nbn:se:kth:diva-24186 (URN)000247317500007 ()2-s2.0-34250881696 (Scopus ID)
Note
QC 20100820Available from: 2010-08-20 Created: 2010-08-20 Last updated: 2010-08-20Bibliographically approved
Bring, T., Jonson, B., Kloo, L. A. & Rosdahl, J. (2007). Colour development in copper ruby alkali silicate glasses.: Part 2. The effect of tin (II) oxide and antimony (III) oxide. GLASS TECHNOLOGY-EUROPEAN JOURNAL OF GLASS SCIENCE AND TECHNOLOGY PART A, 48(3), 142-148
Open this publication in new window or tab >>Colour development in copper ruby alkali silicate glasses.: Part 2. The effect of tin (II) oxide and antimony (III) oxide
2007 (English)In: GLASS TECHNOLOGY-EUROPEAN JOURNAL OF GLASS SCIENCE AND TECHNOLOGY PART A, ISSN 1753-3546, Vol. 48, no 3, p. 142-148Article in journal (Refereed) Published
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.

Keywords
optical-absorption, nanoparticles, scattering, particles
National Category
Engineering and Technology
Identifiers
urn:nbn:se:kth:diva-16853 (URN)000248619600006 ()2-s2.0-34547638409 (Scopus ID)
Note
QC 20100820Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2010-08-20Bibliographically approved
Rosdahl, J. (2005). Geometric and Electronic Structure of Metal-Metal Bonded Systems. (Doctoral dissertation).
Open this publication in new window or tab >>Geometric and Electronic Structure of Metal-Metal Bonded Systems
2005 (English)Doctoral thesis, comprehensive summary (Other scientific)
Keywords
Inorganic chemistry, Oorganisk kemi
National Category
Inorganic Chemistry
Identifiers
urn:nbn:se:kth:diva-197 (URN)91-7178-036-X (ISBN)
Public defence
2005-05-20, K1, Kemi, Teknikringen 56, Stockholm, 13:00
Opponent
Supervisors
Available from: 2005-05-15 Created: 2005-05-15 Last updated: 2012-03-21
Rosdahl, J., Fässler, T. F. & Kloo, L. (2005). On the Structure of Sn9(4-) Cluster in Liquid and Solid State. European Journal of Inorganic Chemistry (14), 2888-2894
Open this publication in new window or tab >>On the Structure of Sn9(4-) Cluster in Liquid and Solid State
2005 (English)In: European Journal of Inorganic Chemistry, ISSN 1434-1948, E-ISSN 1099-1948, no 14, p. 2888-2894Article in journal (Refereed) Published
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.

Keywords
EXAFS spectroscopy / Cluster compounds, Polyanions, Solid-state structures, Ab initio calculations
National Category
Inorganic Chemistry
Identifiers
urn:nbn:se:kth:diva-5109 (URN)10.1002/ejic.200500043 (DOI)000230781400015 ()2-s2.0-22444442431 (Scopus ID)
Note
QC 20101011Available from: 2005-05-15 Created: 2005-05-15 Last updated: 2017-12-04Bibliographically approved
Rosdahl, J., Persson, I., Kloo, L. & Ståhl, K. (2004). On the Solvation of the Mercury(I) Ion. A Structural, Vibration Spectroscopic and Quantum Chemical Study. Inorganica Chimica Acta, 357(9), 2624-2634
Open this publication in new window or tab >>On the Solvation of the Mercury(I) Ion. A Structural, Vibration Spectroscopic and Quantum Chemical Study
2004 (English)In: Inorganica Chimica Acta, ISSN 0020-1693, E-ISSN 1873-3255, Vol. 357, no 9, p. 2624-2634Article in journal (Refereed) Published
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.

Keywords
Ab initio calculations, EXAFS, Large angle X-ray scattering, Powder diffraction, Solvation models
National Category
Chemical Sciences
Identifiers
urn:nbn:se:kth:diva-5107 (URN)10.1016/j.ica.2004.03.010 (DOI)000222745900025 ()2-s2.0-3042670197 (Scopus ID)
Note
QC 20100924Available from: 2005-05-15 Created: 2005-05-15 Last updated: 2017-12-04Bibliographically approved
Rosdahl, J., Gorlov, M., Fischer, A. & Kloo, L. (2004). Synthesis and Crystal Structures of Di- and Trimercury Chlorogallates. Zeitschrift für Anorganische und Allgemeines Chemie, 630(5), 760-762
Open this publication in new window or tab >>Synthesis and Crystal Structures of Di- and Trimercury Chlorogallates
2004 (English)In: Zeitschrift für Anorganische und Allgemeines Chemie, ISSN 0044-2313, E-ISSN 1521-3749, Vol. 630, no 5, p. 760-762Article in journal (Refereed) Published
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}.

Keywords
mercury, gallium, crystal structure, subvalent compounds
National Category
Inorganic Chemistry
Identifiers
urn:nbn:se:kth:diva-5108 (URN)10.1002/zaac.200400015 (DOI)000221884100026 ()2-s2.0-4644302357 (Scopus ID)
Note
QC 20101001Available from: 2005-05-15 Created: 2005-05-15 Last updated: 2017-12-04Bibliographically approved
Kloo, L., Rosdahl, J. & Svensson, P. H. (2002). On the Intra- and Intermolecular Bonding in Polyiodides. European Journal of Inorganic Chemistry (5), 1203-1209
Open this publication in new window or tab >>On the Intra- and Intermolecular Bonding in Polyiodides
2002 (English)In: European Journal of Inorganic Chemistry, ISSN 1434-1948, E-ISSN 1099-1948, no 5, p. 1203-1209Article in journal (Refereed) Published
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.

Keywords
Bond theory, Iodine, Polyhalides
National Category
Chemical Sciences
Identifiers
urn:nbn:se:kth:diva-5105 (URN)10.1002/1099-0682(200205) (DOI)000175267800031 ()
Note
QC 20100924Available from: 2005-05-15 Created: 2005-05-15 Last updated: 2017-12-04Bibliographically approved
Kloo, L., Rosdahl, J. & Taylor, M. J. (2002). The nature of subvalent gallium and indium in aqueous media. Polyhedron, 21(5-6), 519-524
Open this publication in new window or tab >>The nature of subvalent gallium and indium in aqueous media
2002 (English)In: Polyhedron, ISSN 0277-5387, E-ISSN 1873-3719, Vol. 21, no 5-6, p. 519-524Article in journal (Refereed) Published
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.

Keywords
subvalent indium and gallium, gallium(II), indium(I), indium(II), halide complexes, Raman spectra
National Category
Chemical Sciences
Identifiers
urn:nbn:se:kth:diva-5106 (URN)10.1016/S0277-5387(01)01030-0 (DOI)000175462300007 ()
Note
QC 20101004Available from: 2005-05-15 Created: 2005-05-15 Last updated: 2017-12-04Bibliographically approved
Organisations
Identifiers
ORCID iD: ORCID iD iconorcid.org/0000-0001-6737-8233

Search in DiVA

Show all publications