On the nature of the interaction in donor-acceptor van der Waals complexes:: BH3•••CO, BF3•••CO, BH3•••NH3 and BF3•••NH3

被引：10

作者：

Rayon, VM ^{[1
]}

Sordo, JA ^{[1
]}

机构：

[1] Univ Oviedo, Fac Quim, Dept Quim Fis & Analit, E-33006 Oviedo, Principado De A, Spain

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1998年 / 426卷

关键词：

ab initio calculations; donor-acceptor complexes; van der Waals complexes;

D O I：

10.1016/S0166-1280(97)00318-7

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 calculations at the MP2/6-31G** level have been carried out to analyze the nature of the interaction in BH3 ... CO, BF3 ... CO, BH3 ... NH3 and BF3 ... NH3 van der Waals complexes. There is a good correlation between charge transfer, as measured by a method based on the expansion of the MOs of a complex system in terms of the MOs of its fragments, and the corresponding bond lengths. Additional consideration of the energy gaps between the frontier orbitals involved in the charge transfer allows for rationalization of the strength of the donor-acceptor bonds. (C) 1998 Elsevier Science B.V.

引用

页码：171 / 179

页数：9

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