Accurate calculation of bond dissociation enthalpy of ONIOM-G3B3 and the application to study of natural antioxidant

作者：Li Min Jie; Fu Yao^*; Wang Hua Jing; Li Yu Qi; Liu Lei; Guo Qing Xiang

来源：Acta Chimica Sinica, 2007, 65(13): 1243-1252.

• ONIOM-G3B3
• density functional theory
• bond dissociation enthalpy
• vitamin E
• catechin

Composite ab initio method (ONIOM-G3133) and density functional theory (B3LYP) were evaluated against 179 experimental C-H, O-H and N-H bond dissociation enthalpies of diverse organic molecules to verify their performance. It was found that the ONIOM-G3B3 predictions Were in good agreement with the experimental values for these three types of bond dissociation enthalpies, and the accuracy was about 5.9 kJ/mol. Finally, armed with this powerful tool two interesting classes of natural antioxidants including vitamin E and catechins in tea were studied. Discussions were made about the antioxidant activity, radical scavenge mechanism and structure-activity relationships.

• 出版日期2007-7-14
• 单位中国科学技术大学