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Proton-transfer paths in CH···O hydrogen bonds
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.
2012 (English)In: RSC Advances, ISSN 2046-2069, Vol. 2, no 6, 2545-2552 p.Article in journal (Refereed) Published
Abstract [en]

Potential energy surfaces for a series of intermolecular CH center dot center dot center dot O hydrogen bonds have been calculated in order to determine the Quantum Mechanical Reaction Coordinates (QMRCs). The results have shown that one QMRC curve is common for strong C-H center dot center dot center dot O hydrogen bonds, and another for very weak interactions. For intermediate hydrogen bonds the shape of the potential energy curve depends on the particular type of the C-H center dot center dot center dot O bond, which is related to the proton donor ability and geometry of the hydrogen bridge.

Place, publisher, year, edition, pages
2012. Vol. 2, no 6, 2545-2552 p.
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-172171DOI: 10.1039/c2ra01223eISI: 000300828400061OAI: oai:DiVA.org:uu-172171DiVA: diva2:513685
Available from: 2012-04-03 Created: 2012-04-02 Last updated: 2012-04-03Bibliographically approved

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Olovsson, Ivar

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