Theoretical study of hydrogen bonded clusters of water and fulminic acid

被引：12
|
作者：
Zabardasi, Abedien [1 ]
Solimannejad, Mohammad
机构：
[1] Univ Lorestan, Dept Chem, Khorramabad, Iran
[2] Arak Univ, Dept Chem, Quantum Chem Grp, Arak 38156879, Iran
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2007年 / 810卷 / 1-3期
关键词：
hydrogen bond; clusters; cooperative effect; fulminic acid;
D O I：
10.1016/j.theochem.2007.02.001
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：
Ab initio and density functional calculations are used to analyze the interaction between a molecule of fulminic acid with 1, 2, 3, and 4 molecules of water along with a 2:2 complex at B3LYP/6-31+G(d,p) and MP2/6-311++G(d,p) computational levels. Cooperative effect (CE) in terms of stabilization energy of clusters are calculated and discussed as well. CE is increased with increasing cluster size of studied clusters. Red shifts of H-C stretching frequency for complexes involving HCNO as H-donor are predicted. (C) 2007 Elsevier B.V. All rights reserved.
引用
收藏
页码：73 / 79
页数：7
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