Theoretical studies and topological analysis of the electron density of clusters of O3 with HNCO and HCNO

被引：9

作者：

Zabardasti, Abedien ^{[1
]}

Kakanejadifard, Ali ^{[1
]}

Kikhaei, Mozhgan ^{[1
]}

Solimannejad, Mohammad ^{[2
]}

机构：

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

[2] Arak Univ, Fac Sci, Dept Chem, Quantum Chem Grp, Arak 3815688349, Iran

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2010年 / 961卷 / 1-3期

关键词：

Ozone; HNCO; HCNO; Non-covalent interaction; Hydrogen bonding; NCO PLUS HCNO; MATRIX-ISOLATION; ISOCYANIC ACID; 1/1; COMPLEXES; AB-INITIO; OZONE; KINETICS; MECHANISM; SPECTROSCOPY; STRATOSPHERE;

D O I：

10.1016/j.theochem.2010.08.015

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 were used to analyze the O-3-HNCO and O-3-HCNO clusters in the gas phase. Interaction of O-3 with HNCO and HCNO have been investigated at the B3LYP/6-311++G(d,p) and MP2/6-311++G(d,p) computational levels. Three isomers were found for each system in both methods. The NH center dot center dot center dot O, CH center dot center dot center dot O, O center dot center dot center dot O, N center dot center dot center dot O and C center dot center dot center dot O interactions are predicted in the optimized structures. The atoms in molecules (AIM) theory were also applied to explain the nature of the interaction in predicted clusters. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：1 / 5

页数：5

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