Topological Studies of Electron Density on the Hydrogen Bonds be-tween Pyrrole and HX (X＝F, Cl and Br)

Acta Chimica Sinica ›› 2007, Vol. 65 ›› Issue (15): 1407-1414. Next Articles

Original Articles

吡咯与HX (X＝F, Cl, Br)分子间多种氢键的电子密度拓扑研究

王海燕¹,2, 孟令鹏¹, 曾艳丽¹, 郑世钧*^,1

(¹河北师范大学化学与材料科学学院计算量子化学研究所石家庄 050016)
(²华北制药集团新药研究开发有限责任公司天然药物室石家庄 050015)

投稿日期:2006-12-08 修回日期:2007-02-04 发布日期:2007-08-14
通讯作者: 郑世钧

Topological Studies of Electron Density on the Hydrogen Bonds be-tween Pyrrole and HX (X＝F, Cl and Br)

WANG Hai-Yan¹,2; MENG Ling-Peng¹; ZENG Yan-Li¹; ZHENG Shi-Jun*^,1

(¹ Institute of Computational Quantum Chemistry, College of Chemistry and Material Sci-ence, Hebei Normal University, Shijiazhuang 050016)
(² Department of Natural Drug, New Drug Research & Development Company of NCPC, Shijiazhuang 050015)

Received:2006-12-08 Revised:2007-02-04 Published:2007-08-14
Contact: ZHENG Shi-Jun

Abstract

The conventional hydrogen bond and π-type hydrogen bond of pyrrole with hydrogen halide (HX) have been studied at the level of B3LYP/6-311＋＋G(d,p). The geometries and topological properties of electron density in the hydrogen bond complexes were discussed. For the π-type hydrogen bond complexes, the σ-electron and π-electron were separated and the contours of π-electronic density and its Laplacian were ob-tained. The results provide a clear description for the nature of π-type hydrogen bond.

Key words: π-type hydrogen bond, electron density, topological analysis, pyrrole

Cite this article

WANG Hai-Yan^1,2; MENG Ling-Peng; ZENG Yan-Li; ZHENG Shi-Jun*^,1. Topological Studies of Electron Density on the Hydrogen Bonds be-tween Pyrrole and HX (X＝F, Cl and Br)[J]. Acta Chimica Sinica, 2007, 65(15): 1407-1414.

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吡咯与HX (X＝F, Cl, Br)分子间多种氢键的电子密度拓扑研究

Topological Studies of Electron Density on the Hydrogen Bonds be-tween Pyrrole and HX (X＝F, Cl and Br)

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