Role of Polarization in Halogen Bonds

被引：63

作者：

Clark, Timothy ^{[1
,2
]}

Murray, Jane S. ^{[3
,4
]}

Politzer, Peter ^{[3
,4
]}

机构：

[1] Univ Erlangen Nurnberg, Dept Chem & Pharm, Comp Chem Ctr, D-91052 Erlangen, Germany

[2] Univ Portsmouth, Ctr Mol Design, Portsmouth PO1 2DY, Hants, England

[3] CleveTheoComp, Cleveland, OH 44113 USA

[4] Univ New Orleans, Dept Chem, New Orleans, LA 70148 USA

来源：

AUSTRALIAN JOURNAL OF CHEMISTRY | 2014年 / 67卷 / 03期

关键词：

CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; CHARGE-TRANSFER; MP2; ENERGY; SURFACES; STORAGE;

D O I：

10.1071/CH13531

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A classical point-charge self-consistent polarization model has been used to investigate the role of polarization in the CF3Cl:OH2 complex. The polarised electron densities of the monomers component are shown to be a good representation of the electron densities of complexes, especially CF3Cl. The point-charge model overestimates the polarization of the water molecule, which is likely because exchange repulsion is unaccounted for in the classical model calculations.

引用

页码：451 / 456

页数：6

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