摘要
在B3LYP/6-31++G**理论水平研究了二氮杂苯-(水)2簇复合物基态氢键相互作用.进行构型优化和频率计算分别得到无虚频稳定的邻二氮杂苯-(水)2复合物、间二氮杂苯-(水)2复合物和对二氮杂苯-(水)2复合物6个、6个和3个,复合物存在较强的氢键作用,复合物结构中形成一个N…H—O氢键并终止于O…H—C氢键的氢键水链构型最稳定.经基组重叠误差和零点振动能校正后,最稳定复合物的相互作用能分别是-50.8,-43.4和-40.9 kJ/mol.振动分析显示N…H—O氢键的形成使复合物中水分子H—O键对称伸缩振动频率减小(红移).
The diazine-（water）2 complexes have been investigated at B3LYP/6-31＋＋G level,and the six,six and three complexes of pyridazine-（water）2,pyrimidine-（water）2 and pyrazine-（water）2 have been obtained respectively. There are strong hydrogen bonds in these complexes. The most stable configurations of the diazines-（water）2 complexes have an N…H—O hydrogen bond and a chain of water molecules,and ending by an O…H—C hydrogen bond. The corresponding interaction energies are -50.8,-43.4,-40.9 kJ/mol,respectively,after the basis set superposition error and zero-point corrections. The H—O symmetric stretching modes of water in complexes are red-shifted relative to that of the monomer water.
出处
《四川师范大学学报（自然科学版）》
CAS
CSCD
北大核心
2009年第5期648-653,共6页
Journal of Sichuan Normal University（Natural Science）
基金
supported by the Sichuan province scientific foundation for youth(06ZQ026-19)~~
关键词
二氮杂苯
氢键复合物
密度泛函理论
Diazines
Hydrogen bonding complexes
Density functional theory（DFT）
