Quantum Study on the Hydrogen Bonding Interaction of Luteolin-(CH_3OH)_n  

作　　者：张伶 咸婧 张涛 王晓岚 蔡皖飞 张宏 李来才 

机构地区：[1]Department of Radiotherapy,General Hospital of Chengdu Military Command of PLA [2]Department of Oncology,General Hospital of Chengdu Military Command of PLA [3]College of Chemistry and Material Science,Sichuan Normal University [4]College of Life Science,Sichuan Normal University

出　　处：《Chinese Journal of Structural Chemistry》2011年第4期524-532,共9页结构化学（英文）

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.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.

关 键 词：density functional theory LUTEOLIN hydrogen bond natural bond orbital analysis 

分 类 号：O641.1[理学—物理化学]