Properties of a ring critical point as measures of intramolecular H-bond strength

被引：90

作者：

Grabowski, SJ ^{[1
]}

机构：

[1] Univ Lodz, Dept Crystallog & Crystallochem, PL-90236 Lodz, Poland

[2] Univ Bialystok, Inst Chem, PL-15443 Bialystok, Poland

来源：

MONATSHEFTE FUR CHEMIE | 2002年 / 133卷 / 11期

关键词：

ring critical point; bader theory; ab initio calculations; intramolecular H-bond; malonaldehyde; o-hydroxybenzaldehyde;

D O I：

10.1007/s00706-002-0498-3

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：1373 / 1380

页数：8

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