Carboranes: chemical concepts derived from the AIM study of the experimental and theoretical electron density distribution functions

被引：57

作者：

Glukhov, I. V. ^{[1
]}

Lyssenko, K. A. ^{[1
]}

Korlyukov, A. A. ^{[1
]}

Antipin, M. Yu. ^{[1
]}

机构：

[1] RAS, AN Nesmeyanov Organoelement Cpds Inst, Moscow 119991, Russia

来源：

FARADAY DISCUSSIONS | 2007年 / 135卷

关键词：

D O I：

10.1039/b605811f

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：

On the basis of high-resolution X-ray diffraction studies as well as quantum-chemical calculations of five carborane derivatives the peculiarities of electron density distribution functions have been analyzed. The data obtained permitted a deeper insight into the nature of unusual properties of the C-C bond in o-carborane and investigating intermolecular H center dot center dot center dot H interactions in crystal. It was shown that such an approach allows estimating the values of lattice energy for the crystals of carboranes.

引用

页码：203 / 215

页数：13

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