A theoretical study of the structure-radical scavenging activity of hydroxychalcones

Article ID	Journal	Published Year	Pages	File Type
5394769	Computational and Theoretical Chemistry	2012	10 Pages	PDF

Abstract

âº Structure and radical scavenging activity of hydroxychalcones were studied at DFT. âº O-H BDE and IP were computed both in the gas phase and in solutions. âº HOMO orbital distribution and spin density have also been presented. âº B-ring is the active center and the HAT appears as a major mechanism. âº The calculated results are consistent with that obtained in experimental values.

Keywords

Hydroxychalcones O–H bond dissociation enthalpy DFT Radical scavenging activity Ionization potential

Related Topics

Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry

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A theoretical study of the structure-radical scavenging activity of hydroxychalcones

Authors

Yunsheng Xue, Youguang Zheng, Lin An, Ling Zhang, Yan Qian, Ding Yu, Xuedong Gong, Yi Liu,