| Theoretical study of the intermolecular hydrogen bond interaction for furan-HCl and furan-CHCl_3 complexes |
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| 引用本文： | 李绛,谢代前,鄢国森. Theoretical study of the intermolecular hydrogen bond interaction for furan-HCl and furan-CHCl_3 complexes[J]. 中国科学B辑(英文版), 2003, 46(2) |
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| 作者姓名： | 李绛 谢代前 鄢国森 |
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| 作者单位： | Institute of Theoretical and Computational Chemistry，Department of Chemistry，Nanjing University，Department of Chemistry，Sichuan University，Institute of Theoretical and Computational Chemistry，Department of Chemistry，Nanjing University Nanjing 210093，China，Chengdu 610064，China，Institute of Theoretical and Computational Chemistry，Department of Chemistry，Nanjing University，Nanjing 210093，China Correspondence should be addressed to Xie Daiqian (email: dqxie，Nanjing 210093，China |
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| 基金项目： | 国家自然科学基金，教育部博士研究专项基金，高等学校优秀青年教师教学科研奖励计划，南京大学校科研和教改项目 |
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| 摘 要： | The importance of intermolecular interactions in biology and material science has prompted chemists to explore the nature of the variety of such interactions. The strongest of these interac-tions are the hydrogen bonds, which play an important role in determining the molecular confor-mation, crystal packing, and the structure of biological systems such as nucleic acids. Extensive experimental and theoretical efforts[1—5] have been devoted to the studies of this type of interac-tions, such as …
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Theoretical study of the intermolecular hydrogen bond interaction for furan-HCl and furan-CHCl3 complexes |
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| LI Jiang ,XIE Daiqian , , YAN Guosen. Theoretical study of the intermolecular hydrogen bond interaction for furan-HCl and furan-CHCl3 complexes[J]. Science in China(Chemistry), 2003, 46(2) |
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| Authors: | LI Jiang XIE Daiqian & YAN Guosen |
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| Affiliation: | 1. Department of Chemistry, Sichuan University, Chengdu 610064, China
2. Department of Chemistry, Sichuan University, Chengdu 610064, China;Institute of Theoretical and Computational Chemistry, Department of Chemistry, Nanjing University, Nanjing 210093, China |
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| Abstract: | The nature of the intermolecular hydrogen bond for the furan-HCl and furan-CHCl3 complexes has been studied using ab initio calculations with MP2 level of theory. The new hydrogen bond type of C(Cl)-H...O and C(Cl)-H... interactions are studied also. It is shown that, for the optimized geometries of furan-CHCl3, C-H bond lengths contract and vibrational frequencies are blue-shifted, while for the furan-HCl complex, H-Cl bond lengths elongate and vibrational frequencies are red-shifted. In addition, the NBO analysis indicates that, for the furan-CHCl3 complex, the charge transfers from the lone pair of the proton acceptor to both * (CH) antibonding MO and lone pairs of Cl atom. |
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| Keywords: | furan-HCl furan-CHCl3 hydrogen bond ab initio calculation. |
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