The influence of the OHO angle on the proton valency in inter- and intra-molecular hydrogen bonds

被引：6

作者：

Majerz, Irena ^{[1
]}

Olovsson, Ivar ^{[2
]}

机构：

[1] Univ Wroclaw, Fac Chem, PL-50383 Wroclaw, Poland

[2] Angstrom Lab, Dept Chem Mat, SE-75121 Uppsala, Sweden

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2010年 / 968卷 / 1-3期

关键词：

Hydrogen bond; Potential-energy surface; Bond-order reaction path; POTENTIAL-ENERGY SURFACES; TRANSFER PATH; CRYSTAL; CONSERVATION; ORDER;

D O I：

10.1016/j.molstruc.2010.01.018

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：

The influence of the OHO angle in the hydrogen bond on the potential-energy surface has been studied. The OHO angle has been artificially changed from 140 degrees to 180 degrees to study the influence of the angle on the location of the energy minimum relative to QMRC, the minimum energy reaction path, and BORC, the bond-order reaction path. In the intermolecular hydrogen bond QMRC and BORC are identical, independent on the OHO angle. The intramolecular hydrogen bond is very sensitive to a change in the OHO angle. The agreement between the theoretical results is confirmed by available experimental neutron data. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：48 / 51

页数：4

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