| Theoretical Study on the Structures and Properties of Hydrogen Bonding Complexes between Diazines and Water |
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| 作者姓名： | 李权 黄方千 胡競丹 赵可清 |
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| 作者单位： | College of Chemistry and Material Sciences, Sichuan Normal University, Chengdu, Sichuan 610066, China |
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| 基金项目： | Project supported by the Scientific Foundation for Youth of Sichuan Province （No. 06ZQ026-019） and the Natural Science Foundation of Education Department of Sichuan Province （No, 2005A102）. |
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| 摘 要： | Density functional theory B3LYP method and second-order Moller-Plesset perturbation theory MP2 method were employed to obtain the optimized geometries of the ground state and interaction energy for diazines and water complexes. The results show that the ground state complexes have strong hydrogen bonding interaction with -20.99, -16.73 and -15.31 kJ/mol after basis set superposition error and zero-point vibration energy correction for pyridazine-water, pyrimidine-water and pyrazine-water, respectively, and large red-shift for the symmetric H-O stretching vibration frequencies due to the formation of N…H-O hydrogen bond in the diazine-water complexes. The NBO analysis indicates that intermolecular charge transfer are 0.0316, 0.0255 and 0.0265 e respectively. In addition, the first singlet （n,n＊） vertical excitation energy of the monomer and the hydrogen bonding complexes between diazines and water was investigated by time-dependent density functional theory.
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| 关 键 词： | 磺安剂 氢键 NBO 密度泛函理论 MP2 |
| 收稿时间： | 2006-03-10 |
| 修稿时间： | 2006-03-102006-06-01 |
Theoretical Study on the Structures and Properties of Hydrogen Bonding Complexes between Diazines and Water |
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| LI Quan, HUANG Fang-Qian, HU Jing-Dan, ZHAO Ke-Qing.Theoretical Study on the Structures and Properties of Hydrogen Bonding Complexes between Diazines and Water[J].Chinese Journal of Chemistry,2006,24(12):1700-1703. |
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| Authors: | LI Quan HUANG Fang-Qian HU Jing-Dan ZHAO Ke-Qing |
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| Institution: | College of Chemistry and Material Sciences, Sichuan Normal University, Chengdu, Sichuan 610066, China |
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| Abstract: | Density functional theory B3LYP method and second‐order Moller‐Plesset perturbation theory MP2 method were employed to obtain the optimized geometries of the ground state and interaction energy for diazines and water complexes. The results show that the ground state complexes have strong hydrogen bonding interaction with ?20.99, ?16.73 and ?15.31 kJ/mol after basis set superposition error and zero‐point vibration energy correction for pyridazine‐water, pyrimidine‐water and pyrazine‐water, respectively, and large red‐shift for the symmetric H–O stretching vibration frequencies due to the formation of N···H–O hydrogen bond in the diazine‐water complexes. The NBO analysis indicates that intermolecular charge transfer are 0.0316, 0.0255 and 0.0265 e respectively. In addition, the first singlet (n,π*) vertical excitation energy of the monomer and the hydrogen bonding complexes between diazines and water was investigated by time‐dependent density functional theory. |
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| Keywords: | diazine hydrogen bond NBO density functional theory MP2 |
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