Theoretical study and atoms in molecule analysis of hydrogen bonded clusters of ammonia and isocyanic acid

被引：17

作者：

Zabardasti, Abedien ^{[1
]}

Amani, Saeid ^{[2
]}

Solimannejad, Mohammad ^{[2
]}

Salehnassaj, Maryam ^{[2
]}

机构：

[1] Lorestan Univ, Dept Chem, Khorramabad, Iran

[2] Arak Univ, Dept Chem, Arak 38156879, Iran

来源：

STRUCTURAL CHEMISTRY | 2009年 / 20卷 / 06期

关键词：

Hydrogen bond clusters; Cooperative effect; Isocyanic acid; WATER; HNCO;

D O I：

10.1007/s11224-009-9513-1

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Ab initio and density functional calculations were used to analyze the interaction between a molecule of the isocyanic acid with 1 up to 4 molecules of ammonia at the B3LYP/6-311++G(d,p) and MP2/6-311++G(d, p) computational levels. The cooperative effect is increased with the increasing size of studied clusters. Red shifts of the H-N stretching frequency for complexes involving the isocyanic acid as an H-donor were predicted. Atom in molecules was used to analyze cooperative effects on topological parameters.

引用

页码：1087 / 1092

页数：6

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