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Comparative study of XO···ClF and XS···ClF (X = H, CH3, and F) halogen-bonded complexes

✍ Scribed by Qingzhong Li; Bo Jing; Zhenbo Liu; Wenzuo Li; Jianbo Cheng; Baoan Gong; Jiazhong Sun

Book ID
104577014
Publisher
John Wiley and Sons
Year
2010
Tongue
English
Weight
157 KB
Volume
111
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

Quantum chemical calculations have been performed to study the single‐electron halogen bonds in HO···ClF and HS···ClF complexes. The calculation methods have a larger effect on the S···Cl halogen bond than on the O···Cl one. The interaction strength in HO···ClF complex is stronger than that in HS···ClF one, but the presence of methyl group in the halogen acceptor makes the sequence reverse. The methyl group has a greater effect on the S···Cl halogen bond than on the O···Cl one. The charge analyses indicate that the methyl group is electron‐donating and the electron‐donating role in the H~3~CSClF complex is larger than in the H~3~COClF one. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011

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