On the nature of halogen bond - The Kohn-Sham molecular orbital approach

被引：117

作者：

Palusiak, Marcin ^{[1
]}

机构：

[1] Univ Lodz, Dept Chem, PL-90236 Lodz, Poland

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2010年 / 945卷 / 1-3期

关键词：

Halogen bond; Hydrogen bond; Intermolecular interaction; Energy decomposition; DFT; Kohn-Sham MO theory; SURFACE ELECTROSTATIC POTENTIALS; DENSITY-FUNCTIONAL THEORY; CORRELATION-ENERGY; HYDROGEN-BONDS; APPROXIMATION; PAIR;

D O I：

10.1016/j.theochem.2010.01.022

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：

The nature of halogen bonding is investigated for a set of H3C-X center dot center dot center dot O = CH2 and F3C-X center dot center dot center dot O = CH2 (X = Cl, Br, I) molecular complexes. The Kohn-Sham MO investigation indicates effective stabilizing charge transfer/polarization interaction, while electrostatic interaction contributes only slightly to the total bonding interaction, being systematically overbalanced by exchange repulsion. Thus, the covalent nature of halogen bonding may be expected on the basis of the obtained results. What is more, the halogen atom, being Lewis acid in halogen bonding, may simultaneously act as Lewis base in hydrogen bonding. The same mechanism of anisotropic charge distribution on halogen atom is responsible for this dual character. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：89 / 92

页数：4

共 42 条

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