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.
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页码：1407 / 1414
页数：8
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