Journal
MONATSHEFTE FUR CHEMIE
Volume 133, Issue 11, Pages 1373-1380Publisher
SPRINGER WIEN
DOI: 10.1007/s00706-002-0498-3
Keywords
ring critical point; bader theory; ab initio calculations; intramolecular H-bond; malonaldehyde; o-hydroxybenzaldehyde
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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.
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