A new measure of hydrogen bonding strength - ab initio and atoms in molecules studies

被引：171

作者：

Grabowski, SJ ^{[1
]}

机构：

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

来源：

CHEMICAL PHYSICS LETTERS | 2001年 / 338卷 / 4-6期

关键词：

D O I：

10.1016/S0009-2614(01)00265-2

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

MP2/6-311++G(-+) calculations were performed on HF...H2O, HF...NH3, HF...LiH, (H2O)(2), (HCOOH)(2), C2H2...H2O, H2O...NH3, (C2H2)(2) complexes to characterise different hydrogen bonds: typical as O-H...O and O-H...N, weak like C-H...O and C-H...pi, dihydrogen bonds, etc. For such heterogeneous samples a new measure of hydrogen bond strength was introduced. The Bader theory was also applied to characterise hydrogen bonds. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：361 / 366

页数：6

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