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Solvation of N3- at the water surface: the Polarizable Continuum Model approach
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
Department of Chemistry, University of Tromsø, Norway.
KTH, School of Biotechnology (BIO), Theoretical Chemistry.ORCID iD: 0000-0002-1763-9383
Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Italy.
2006 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 110, no 23, 11361-11368 p.Article in journal (Refereed) Published
Abstract [en]

We present a new quantum mechanical model to introduce Pauli repulsion interaction between a molecular solute and the surrounding solvent in the framework of the Polarizable Continuum Model. The new expression is derived in a way to allow naturally for a position-dependent solvent density. This development makes it possible to employ the derived expression for the calculation of molecular properties at the interface between two different dielectrics. The new formulation has been tested on the azide anion (N-3(-)) for which we have calculated the solvation energy, the dipole moment, and the static polarizability at the interface as a function of the ion position. The calculations have been carried out for different ion-surface orientations, and the results have also been compared with the parallel electrostatic-only solvation model.

Place, publisher, year, edition, pages
2006. Vol. 110, no 23, 11361-11368 p.
Keyword [en]
Electric field effects; Interfaces (materials); Molecular dynamics; Negative ions; Quantum theory; Surface properties
National Category
Chemical Engineering
URN: urn:nbn:se:kth:diva-7179DOI: 10.1021/jp060794pISI: 000238102800051ScopusID: 2-s2.0-84962377250OAI: diva2:12109
QC 20100630Available from: 2007-05-25 Created: 2007-05-25 Last updated: 2010-12-03Bibliographically approved
In thesis
1. Microscopic views of drug solubility
Open this publication in new window or tab >>Microscopic views of drug solubility
2006 (English)Licentiate thesis, comprehensive summary (Other scientific)
Abstract [en]

The development of computational models for predicting drug solubility has increased drastically during the last decades. Nevertheless these models still have diffculties to estimate the aqueous solubility as accurate as desired. In this thesis di erent aspects that are known to have a large impact on the aqueous solubility of a molecule have been studied in detail using various theoretical methods with intension to provide microscopic view on drug solubility. The rst aspect studied is the hydrogen bond energies. Eight drug molecules have been calculated using density functional theory and the validity of additive model that has often been used in solubility models is examined. The impact of hydrogen bonds in Infrared and Raman spectra of three commonly used drug molecules has also been demonstrated. The calculated spectra are found to be in good agreement with the experimental data. Another aspect that is important in solubility models is the volume that a molecule occupies when it is dissolved in water. The volume term and its impact on the solvation energy has therefore also been calculated using three di erent methods. It was shown that the calculated volume di ered signi cantly dependent on which method that had been used, especially for larger molecules.

Most of the solubility models assume the solute molecule to be in the bulk of the solvent. The molecular behavior at the water/gas interface has been investigated to see how it di ers from bulk. It was seen that the concentration close to the interface was almost three times higher than in the bulk. The increase in concentration close to the surface depends on the larger gap between the interface energy and the gas phase energy than between the bulk energy and the gas phase energy.

Place, publisher, year, edition, pages
Stockholm: KTH, 2006. 43 p.
National Category
Industrial Biotechnology
urn:nbn:se:kth:diva-3940 (URN)91-7178-312-1 (ISBN)
2006-05-03, 00:00
QC 20101109Available from: 2006-05-09 Created: 2006-05-09 Last updated: 2010-11-09Bibliographically approved
2. Microscopic Interpretations of Drug Solubility
Open this publication in new window or tab >>Microscopic Interpretations of Drug Solubility
2007 (English)Doctoral thesis, comprehensive summary (Other scientific)
Place, publisher, year, edition, pages
Stockholm: KTH, 2007. x, 48 p.
Trita-BIO-Report, ISSN 1654-2312 ; 2007:7
pharmaceutical chemistry, physical chemistry, molecular physics, computer science
National Category
Chemical Engineering
urn:nbn:se:kth:diva-4393 (URN)978-91-7178-691-3 (ISBN)
Public defence
2007-05-29, FA 32, AlbaNova, Stockholm, 10:00
QC 20100630Available from: 2007-05-25 Created: 2007-05-25 Last updated: 2010-06-30Bibliographically approved

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