Two Phenolic Diterpenes as Antioxidants  

作　　者：曹槐  李涛洪  李聪  潘蓄林  宋仲容  谢小光  

机构地区：[1]Modern Biological Research Center,Yunnan University,Kunming 650091,China [2]Department of Chemistry,Yuxi College,Chongqing 402168,China

出　　处：《Chinese Journal of Structural Chemistry》2005年第2期219-225,共7页结构化学（英文）

基　　金：This work was supported by the Fund of Yunnan Province-ChineseAcademy of Sciences Cooperation (2000YK-01); the Science and Technology Plant of Education Committee of Chongqing (B3-6-61)

摘　　要：A DFT study was carried out to investigate the structure-activity relationship of rosmanol and carnosol. The geometry, HOMO and LUMO of parent molecules, O–H bond dissociation energy (BDE), and distribution of unpaired electron obtained by B3LYP/6-31G* were used to elucidate the antioxidant properties of the two compounds. The results proved the intramolecular hydrogen bond and delocalization of the unpaired electron to be the important factors affecting the stability of phenoxyl free radical generated after the H-abstraction.A DFT study was carried out to investigate the structure-activity relationship of rosmanol and carnosol. The geometry, HOMO and LUMO of parent molecules, O–H bond dissociation energy (BDE), and distribution of unpaired electron obtained by B3LYP/6-31G* were used to elucidate the antioxidant properties of the two compounds. The results proved the intramolecular hydrogen bond and delocalization of the unpaired electron to be the important factors affecting the stability of phenoxyl free radical generated after the H-abstraction.

关 键 词：rosmanol CARNOSOL DFT antioxidant properties 

分 类 号：O629.61[理学—有机化学]