| Quantum Study on the Hydrogen Bonding Interaction of Luteolin-（CH_3OH）_n |
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| 作者姓名： | ZHANG Ling XIAN Jing ZHANG Tao WANG Xiao-Lan CAI Wan-Fei ZHANG Hong LI Lai-Cai |
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| 作者单位： | ZHANG Ling,XIAN Jing(Department of Radiotherapy, General Hospital of Chengdu Military Command of PLA, Chengdu 610083, China);ZHANG Tao(Department of Oncology, General Hospital of Chengdu Military Command of PLA, Chengdu 610083, China);WANG Xiao-Lan,CAI Wan-Fei,LI Lai-Cai(College of Chemistry and Material Science, Sichuan Normal University, Chengdu 610066, China);ZHANG Hong(College of Life Science, Sichuan Normal University, Chengdu 610066, China) |
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| 摘 要： | The optimized geometries and vibration frequencies of luteolin,methanol and luteolin-(CH3OH)n complexes have been investigated by density functional theory using B3LYP method.Four stable luteolin-CH3OH complexes,six stable luteolin-(CH3OH)2 complexes and four stable luteolin-(CH3OH)3 complexes have been obtained.The theories of atoms in molecules(AIM) and natural bond orbital(NBO) have been used to analyze the hydrogen bonds of these compounds,and their interaction energies corrected by basis set superposition error are between-8.046 and-76.124 kJ/mol.The calculation results indicate strong hydrogen bonding interactions in the luteolin-(CH3OH)n complexes.Then the nuclear magnetic resonance(NMR) and electronic absorption spectrum of luteolin have been calculated,and the results are in agreement with the experimental data.
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| 关 键 词： | 氢键相互作用 木犀草素 CH3OH 密度泛函理论方法 量子 电子吸收光谱 计算结果 B3LYP |
Quantum Study on the Hydrogen Bonding Interaction of Luteolin-(CH3OH)n |
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| ZHANG Ling,XIAN Jing,ZHANG Tao,WANG Xiao-Lan,CAI Wan-Fei,ZHANG Hong,LI Lai-Cai.Quantum Study on the Hydrogen Bonding Interaction of Luteolin-(CH3OH)n[J].Chinese Journal of Structural Chemistry,2011,30(4):524-532. |
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| Authors: | ZHANG Ling XIAN Jing ZHANG Tao WANG Xiao-Lan CAI Wan-Fei ZHANG Hong LI Lai-Cai |
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| Abstract: | The optimized geometries and vibration frequencies of luteolin, methanol and luteolin-(CH<,3>OH)<,n> complexes have been investigated by density functional theory using B3LYPmethod.Four stable luteolin-CH<,3>OH complexes, six stable luteolin-(CH<,3>OH)<,2> complexes and four stable luteolin-(CH<,3>OH)<,3> complexes have been obtained.The theories of atoms in molecules (AIM) and natural bond orbital (NBO) have been used to analyze the hydrogen bonds of these compounds, and their interaction energies corrected by basis set superposition error are between -8.046 and -76.124 kJ/mol.The calculation results indicate strong hydrogen bonding interactions in the luteolin-(CH<,3>OH)<,n> complexes.Then the nuclear magnetic resonance (NMR) and electronic absorption spectrum of luteolin have been calculated, and the results are in agreement with the experimental data. |
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| Keywords: | density functional theory luteolin hydrogen bond natural bond orbital analysis |
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