A new measure of hydrogen bonding strength - ab initio and atoms in molecules studies
A new measure of hydrogen bonding strength - ab initio and atoms in molecules studies
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DOI：
10.1016/s0009-2614(01)00265-2
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发表时间：
2001-04-27
影响因子：
2.8
通讯作者：
Grabowski, SJ
中科院分区：
文献类型：
--
作者：
Grabowski, SJ
MP2/6-311++G（-+）计算结果与文献报道一致。H2O，HF. NH3，HF. LiH、（H2O）（2）、（HCOOH）（2）、C2H2... H2O H2O NH3，（C2 H2）（2）络合物，以取代不同的氢键：典型的O-H. O和O-H... N弱如C-H O和C-Hπ，氢键等。对于这样的异质样品的氢键强度的一种新的措施。巴德理论也被应用于双氢键。(C)2001 Elsevier Science B. V.保留所有权利。
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.