A Theoretical Analysis of Topography and Molecular Parameters of the CFCl3•••O3 Complex: Linear and Bifurcate Halogen-Oxygen Bonding Interactions

被引：29

作者：

de Oliveira, Boaz Galdino ^{[1
]}

Maritan Ugulino de Araujo, Regiane de Cassia ^{[2
]}

Leite, Elisa Soares ^{[3
]}

Ramos, Mozart Neves ^{[3
]}

机构：

[1] Univ Fed Pernambuco, Dept Ciencias Farmaceut, BR-50740521 Recife, PE, Brazil

[2] Univ Fed Paraiba, Dept Quim, BR-58036300 Joao Pessoa, Paraiba, Brazil

[3] Univ Fed Pernambuco, Dept Quim Fundamental, BR-50739901 Recife, PE, Brazil

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2011年 / 111卷 / 01期

关键词：

chlorofluorocarbons; ozone; B3LYP; MP2; QTAIM; HYDROGEN-BONDED COMPLEXES; AB-INITIO; DFT CALCULATIONS; 3-CENTER; NC; CN;

D O I：

10.1002/qua.22397

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：

A theoretical analysis of linear and bifurcate halogen-oxygen bonds is presented in this work. B3LYP/6-311++G(d,p) and MP2/6-311++G(d,p) calculations were used to determine the optimized geometries of intermolecular systems formed by CFCl3 and O-3. Molecular properties often analyzed in hydrogen-bonded complexes were used here to describe the interaction between chlorine (CFCl3) and oxygen (O-3). The halogen-oxygen bond in the CFCl3 center dot center dot center dot O-3 complex was characterized using the topological parameters derived from the quantum theory of atoms in molecules. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 111: 111-116, 2011

引用

页码：111 / 116

页数：6

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