| An MP2 study on pre-reactive complexes (CH_2)_2O … XY (X,Y = H,F,Cl,Br,I) |
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| 引用本文： | 林晨升,刘春万.An MP2 study on pre-reactive complexes (CH_2)_2O … XY (X,Y = H,F,Cl,Br,I)[J].中国化学,1999,17(6):579-585. |
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| 作者姓名： | 林晨升 刘春万 |
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| 作者单位： | Fujian Institute of Research on the Structure of Matter，Chinese Academy of Sciences，State Key Laboratory of Structural Chemistry，Fuzhou，Fujian 350002，China，Fujian Institute of Research on the Structure of Matter，Chinese Academy of Sciences，State Key Laboratory of Structural Chemistry，Fuzhou，Fujian 350002，China |
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| 基金项目： | Project supported jointly by the National Natural Science Foundation of China，the Foundation of State Key Laboratory of Structural Chemistry |
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| 摘 要： | The structures, energies, atomic chaiges and IR spectra of complexes (CH2)2O…XY (X, Y = H, F, Cl, Br, and I) have been examined by means of ab initio molecular orbital theory at the second-order level of Moller-Plesset perturbation correction. It is found that the hydrogen bond O…H-X is non-linear. The attraction between X and the H atoms in oxirane ring causes O…H-X bond bending. The hydrogen bond slighdy weakens the bond strength of C-O, and leads the bending and stretching mode of IR to shift to the red. The calculation results show that there is no evidence of a significant extent of proton transfer to give (CH2)2OH …X- in the isolated complexes.
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An MP2 study on pre-reactive complexes (CH2)2O…XY (X,Y = H,F,Cl,Br,I) |
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| LIN,Chen-Sheng LIU,Chun-Wan
Fujian Institute of Research on the Structure of Matter,Chinese Academy of Sciences,State Key Laboratory of Structural Chemistry,Fuzhou,Fujian ,China.An MP2 study on pre-reactive complexes (CH2)2O…XY (X,Y = H,F,Cl,Br,I)[J].Chinese Journal of Chemistry,1999,17(6):579-585. |
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| Authors: | LIN Chen-Sheng LIU Chun-Wan
Fujian Institute of Research on the Structure of Matter Chinese Academy of Sciences State Key Laboratory of Structural Chemistry Fuzhou Fujian China |
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| Institution: | LIN,Chen-Sheng LIU,Chun-Wan
Fujian Institute of Research on the Structure of Matter,Chinese Academy of Sciences,State Key Laboratory of Structural Chemistry,Fuzhou,Fujian 350002,China |
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| Abstract: | The structures, energies, atomic charges and IR spectra of complexes (CH2)2O…XY (X, Y = H, F, Cl, Br, and I) have been examined by means of ab initio molecular orbital theory at the second-order level of Møller-Plesset perturbation correction. It is found that the hydrogen bond O…H-X is non-linear. The attraction between X and the H atoms in oxirane ring causes O…H-X bond bending. The hydrogen bond slightly weakens the bond strength of C-O, and leads the bending and stretching mode of IR to shift to the red. The calculation results show that there is no evidence of a significant extent of proton transfer to give (CH2)2OH+ … X? in the isolated complexes. |
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| Keywords: | Oxirane non-linear hydrogen-bond IR spectrum MP2 method |
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