Comparative study of XO···ClF and XS···ClF (X = H,CH3, and F) halogen‐bonded complexes |
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| Authors: | Qingzhong Li Bo Jing Zhenbo Liu Wenzuo Li Jianbo Cheng Baoan Gong Jiazhong Sun |
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| Affiliation: | The Laboratory of Theoretical and Computational Chemistry, Science and Engineering College of Chemistry and Biology, Yantai University, Yantai 264005, People's Republic of China |
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| 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 H3CS? ClF complex is larger than in the H3CO? ClF one. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011 |
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| Keywords: | single‐electron halogen bond radials dihalogen: methyl group NBO |
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