A computational study of the cooperativity in clusters of interhalogen derivatives

被引：71

作者：

Alkorta, Ibon ^{[1
]}

Blanco, Fernando ^{[1
]}

Elguero, Jose ^{[1
]}

机构：

[1] CSIC, Inst Quim Med, Juan Cierva 3, E-28006 Madrid, Spain

来源：

STRUCTURAL CHEMISTRY | 2009年 / 20卷 / 01期

关键词：

Interhalogen; DFT; MP2; Cooperativity; Non-pairwise effects; CHARGE-TRANSFER COMPLEXES; ENERGY DECOMPOSITION ANALYSIS; DONOR-ACCEPTOR COMPLEXES; ELECTRIC-DIPOLE MOMENT; AB-INITIO CALCULATIONS; HALOGEN BONDS; CRYSTAL-STRUCTURES; HYDROGEN; CHLORINE; NH3;

D O I：

10.1007/s11224-008-9392-x

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The clusters, up to four monomers, of the interhalogen derivatives (FCl, FBr, and ClBr) have been studied by means of ab initio and DFT methods, up to MP2/aug-cc-pVTZ computational methods. Two dispositions, linear and cyclic, of the clusters have been studied. Cooperative effects in the geometry, energy, and electron density have been observed in the linear and cyclic dispositions of these clusters. The Natural Energy Decomposition Analysis shows that the main source of the interaction corresponds to the polarization term.

引用

页码：63 / 71

页数：9

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