What is the nature of the long bond in the TCNE22- π-dimer?

被引：92

作者：

Jung, YS

Head-Gordon, M ^{[1
]}

机构：

[1] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA

[2] Univ Calif Berkeley, Lawrence Berkeley Lab, Div Chem Sci, Berkeley, CA 94720 USA

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2004年 / 6卷 / 09期

关键词：

D O I：

10.1039/b403450c

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 TCNE22- pi-dimer has many of the characteristics of a chemical bond despite its remarkably long (2.9 Angstrom) C-C bondlength, as it exists in crystalline solids. Using computational methods, we examine the nature of this long bond by obtaining potential energy curves that are, for the first time, in satisfactory agreement with recent experiments. We find that the unusually long C-C bond observed in pi-TCNE22- dimers is in fact an outcome of significant dispersion attractions between the two cofacial monomers, as well as their (partial) intradimer pi-bonding interactions.

引用

页码：2008 / 2011

页数：4

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2-2