Two Phenolic Diterpenes as Antioxidants |
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| Authors: | CAOHuaia LITao-Hong LICong PANXu-Lin SONGZhong-Rong XIEXiao-Guang |
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| Affiliation: | Modern Biological Research Center,Yunnan University,Kunming 650091,China;Department of Chemistry,Yuxi College,Chongqing 402168,China |
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| Abstract: | 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 bonddissociation 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. |
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| Keywords: | rosmanol carnosol DFT antioxidant properties |
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