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 unpa...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.展开更多
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)
文摘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.