Topological Studies of Electron Density on the Halogen-bond be-tween Furan and Dihalogen Molecules

Acta Chimica Sinica ›› 2007, Vol. 65 ›› Issue (15): 1469-1475. Previous Articles Next Articles

Original Articles

呋喃与双卤分子间卤键的电子密度拓扑研究

赵影¹,2, 曾艳丽¹, 默丽欣¹, 孟令鹏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河北农业大学理学院保定 071001)

投稿日期:2006-04-14 修回日期:2007-01-10 发布日期:2007-08-14
通讯作者: 郑世钧

Topological Studies of Electron Density on the Halogen-bond be-tween Furan and Dihalogen Molecules

ZHAO Ying¹,2; ZENG Yan-Li¹; MO Li-Xin¹; MENG Ling-Peng¹; ZHENG Shi-Jun*^,1

(¹Institute of Computational Quantum Chemistry, College of Chemistry and Material Sci-ences, Hebei Normal University, Shijiazhuang 050016)
(² College of Science, Agricultural University of Hebei, Baoding 071001)

Received:2006-04-14 Revised:2007-01-10 Published:2007-08-14
Contact: ZHENG Shi-Jun

Abstract

Theoretical studies on the halogen-bond in complexes of furan and dihalogen molecules (ClF, BrF and BrCl) have been carried out at the level of DFT and MP2(full). The calculated results indicate that the interaction in Y—X…π is stronger than that in Y—X…O. The strengths of halogen-bond decrease in the order of furan-BrF＞furan-ClF＞furan-BrCl. For the two types of halogen-bonded complexes, the formation of halogen bond results in an elongation of X—Y bond, which is accompanied by a red-shift of stretching frequency of the X—Y bond. In addition, the topological properties of the halogen bond have been investi-gated by the topological analysis of electron density.

Key words: furan, dihalogen molecule, halogen-bond, topological analysis of electron density

Cite this article

ZHAO Ying^1,2; ZENG Yan-Li; MO Li-Xin; MENG Ling-Peng; ZHENG Shi-Jun*^,1. Topological Studies of Electron Density on the Halogen-bond be-tween Furan and Dihalogen Molecules[J]. Acta Chimica Sinica, 2007, 65(15): 1469-1475.

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呋喃与双卤分子间卤键的电子密度拓扑研究

Topological Studies of Electron Density on the Halogen-bond be-tween Furan and Dihalogen Molecules

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