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The Molecular Surface Property Approach: A Guide to Chemical Interactions in Chemistry, Medicine, and Material Science
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.ORCID iD: 0000-0003-2673-075X
Stockholm Univ, AlbaNova Univ Ctr, Dept Phys, SE-10691 Stockholm, Sweden..
2019 (English)In: ADVANCED THEORY AND SIMULATIONS, ISSN 2513-0390, Vol. 2, no 1, article id 1800149Article in journal (Refereed) Published
Abstract [en]

The current status of the molecular surface property approach (MSPA) and its application for analysis and prediction of intermolecular interactions, including chemical reactivity, are reviewed. The MSPA allows for identification and characterization of all potential interaction sites of a molecule or nanoparticle by the computation of one or more molecular properties on an electronic isodensity surface. A wide range of interactions can be analyzed by three properties, which are well-defined within Kohn-Sham density functional theory. These are the electrostatic potential, the average local ionization energy, and the local electron attachment energy. The latter two do not only reflect the electrostatic contribution to a chemical interaction, but also the contributions from polarization and charge transfer. It is demonstrated that the MSPA has a high predictive capacity for non-covalent interactions, for example, hydrogen and halogen bonding, as well as organic substitution and addition reactions. The latter results open u p applications within drug design and medicinal chemistry. The application of MSPA has recently been extended to nanoparticles and extended surfaces of metals and metal oxides. In particular, nanostructural effects on the catalytic properties of noble metals are rationalized. The potential for using MSPA in rational design of heterogeneous catalysts is discussed.

Place, publisher, year, edition, pages
WILEY-V C H VERLAG GMBH , 2019. Vol. 2, no 1, article id 1800149
Keywords [en]
average local ionization energy, electrostatic potential, heterogeneous catalysis, local electron attachment energy, regium bonding
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-242182DOI: 10.1002/adts.201800149ISI: 000455107500016OAI: oai:DiVA.org:kth-242182DiVA, id: diva2:1283203
Note

QC 20190128

Available from: 2019-01-28 Created: 2019-01-28 Last updated: 2019-04-29Bibliographically approved

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Brinck, Tore

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