结构化学
結構化學
결구화학
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
2005年
2期
219-225
,共7页
曹槐%李涛洪%李聪%潘蓄林%宋仲容%谢小光
曹槐%李濤洪%李聰%潘蓄林%宋仲容%謝小光
조괴%리도홍%리총%반축림%송중용%사소광
rosmanol%carnosol%DFT%antioxidant properties
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.
