Topological Studies of Electron Density on the Interaction between H2O or H2S and Dihalogen Molecules

Acta Chimica Sinica ›› 2008, Vol. 66 ›› Issue (4): 413-418. Previous Articles Next Articles

Original Articles

H₂O, H₂S与双卤分子间相互作用的电子密度拓扑研究

张雪英¹, 孟令鹏¹, 曾艳丽¹, 赵影¹,2, 郑世钧*^,1

(¹河北师范大学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:2007-06-25 修回日期:2007-11-06 发布日期:2008-02-28
通讯作者: 郑世钧

Topological Studies of Electron Density on the Interaction between H₂O or H₂S and Dihalogen Molecules

ZHANG Xue-Ying¹; MENG Ling-Peng¹; ZENG Yan-Li¹; ZHAO Ying¹,2; ZHENG Shi-Jun*^,1

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

Received:2007-06-25 Revised:2007-11-06 Published:2008-02-28
Contact: ZHENG Shi-Jun

Abstract

The full geometry optimizations for the halogen-bonded systems, H₂O(H₂S)…XY (XY＝F₂, Cl₂, Br₂, ClF, BrF, BrCl), were carried out using MP2 and B3LYP methods at 6-311＋＋G(d,p) levels. The interaction energies of the halogen-bonded complexes were calculated. The topological properties of chemical bonds were investigated by the topological analysis of electron density. The nature of halogen bond was investigated. The outcome indicated that the formation of halogen bond resulted in an elongation of X—Y bond, which was accompanied by red-shift of vibrational frequencies of the bond. This kind of halogen bond is between covalent and ionic interactions, with the static interaction being dominant.

Key words: interaction between molecules, halogen-bonded complex, topological analysis of electron density

Cite this article

ZHANG Xue-Ying; MENG Ling-Peng; ZENG Yan-Li; ZHAO Ying^1,2; ZHENG Shi-Jun*^,1. Topological Studies of Electron Density on the Interaction between H₂O or H₂S and Dihalogen Molecules[J]. Acta Chimica Sinica, 2008, 66(4): 413-418.

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H₂O, H₂S与双卤分子间相互作用的电子密度拓扑研究

Topological Studies of Electron Density on the Interaction between H₂O or H₂S and Dihalogen Molecules

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H2O, H2S与双卤分子间相互作用的电子密度拓扑研究