Topological studies of electron density on the hydrogen bonds between pyrrole and HX (X=F, cl and br)

被引：0

作者：

Hai-Yan, Wang

Ling-Peng, Meng

Yan-Li, Zeng

Shi-Jun, Zheng ^{[1
]}

机构：

[1] Hebei Normal Univ, Coll Chem & Mat Sci, Inst Computat Quantum Chem, Shijiazhuang 050016, Peoples R China

[2] New Drug Res & Dev Co NCPC, Dept Nat Drug, Shijiazhuang 050015, Peoples R China

来源：

ACTA CHIMICA SINICA | 2007年 / 65卷 / 15期

关键词：

pi-type hydrogen bond; electron density; topological analysis; pyrrole; VIBRATIONAL-SPECTRA; FUNCTIONAL THEORY;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The conventional hydrogen bond and pi-type hydrogen bond of pyrrole with hydrogen halide (HX) have been studied at the level of B3LYP/6-31 I++ G(d,p). The geometries and topological properties of electron density in the hydrogen bond complexes were discussed. For the pi-type hydrogen bond complexes, the (sigma-electron and pi-electron were separated and the contours of pi-electronic density and its Laplacian were obtained. The results provide a clear description for the nature of 7r-type hydrogen bond.

引用

页码：1407 / 1414

页数：8

共 14 条

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