The Theory Investigation for the Antioxidant Activity of Phloretin: A Comparation with Naringenin
2014 ◽
Vol 513-517
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pp. 359-362
Keyword(s):
Density functional theory (DFT) calculations, based on B3LYP/6-311G (d, p) basis set, were performed to evaluate the OH bond dissociation energies (BDEs) for phloretin, compared with naringenin, in order to assess the contribution of hydroxyl groups at different position to the radical-scavenging properties. It is indicated clearly that A6 OH is determined as the weakest O-H bond, give rise to the smallest BDE, 73.98 kcal/mol. BDE of B4 OH decreases 2.5 kcal/mol in benzene, very close to that of A6OH, indicated that B4 OH group is also mainly contributed to the reaction with free radicals, especially in non-polar environments.
2011 ◽
Vol 10
(02)
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pp. 179-189
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2008 ◽
Vol 07
(05)
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pp. 943-951
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1999 ◽
Vol 459
(1-3)
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pp. 23-27
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2009 ◽
Vol 907
(1-3)
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pp. 126-130
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2009 ◽
Vol 08
(03)
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pp. 519-528
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2012 ◽
Vol 13
(7)
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pp. 8051-8070
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2006 ◽
Vol 107
(3)
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pp. 515-521
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