Properties of a Ring Critical Pointas Measures of Intramolecular H-Bond Strength |
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| Authors: | Sławomir J Grabowski |
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| Institution: | (1) Department of Crystallographfy and Crystallochemistry, University of Łódź, 90-236 Łódź, Poland and Institute of Chemistry, University of Białystok 15-443, Białystok, Poland, PL |
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| Abstract: | Summary. The topological parameters derived from the Bader theory such as the electron density and its Laplacian at the ring critical point (RCP) are analysed here as possible measures of the H-bond stength for intramolecular H-bonds.
The parameters of RCP correlate well with the other properties of intramolecular H-bonds which are known as good measures
of the H-bond strength. The calculations were performed on two samples of compounds with intramolecular H-bonds: the derivatives
of malonaldehyde and the derivatives of o-hydroxybenzaldehyde. MP2 and HF calculations were carried out using a 6-311++G** basis set.
E-mail: slagra@krysia.uni.lodz.pl
Received February 18, 2002; accepted (revised) May 27, 2002 |
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| Keywords: | , ,Ring critical point, Bader theory, Ab initio calculations, Intramolecular H-bond, Malonaldehyde, o-Hydroxybenzaldehyde, |
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