Directionality of π-holes in nitro compounds

被引：130

作者：

Bauza, Antonio ^{[1
]}

Mooibroek, Tiddo J. ^{[2
]}

Frontera, Antonio ^{[1
]}

机构：

[1] Univ Illes Balears, Dept Chem, Palma De Mallorca 07122, Baleares, Spain

[2] Univ Bristol, Sch Chem, Bristol BS8 1TS, Avon, England

来源：

CHEMICAL COMMUNICATIONS | 2015年 / 51卷 / 08期

关键词：

CAMBRIDGE STRUCTURAL DATABASE; HYDROGEN-BONDS; HALOGEN;

D O I：

10.1039/c4cc09132a

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A statistical survey of the Cambridge Structural Database reveals that the interaction between the pi-holes of nitro groups and electron-rich atoms is somewhat directional. High-level ab initio computations indicate energies up to -6.6 kcal mol(-1).

引用

页码：1491 / 1493

页数：3

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