TY - JOUR
T1 - Antioxidative Mechanism and Anisotropic Charge Transport Properties of Mangiferin: A Theoretical Study
AU - Hou , Chunyuan
AU - Chai , Guoping
AU - Li , Haijun
JO - Journal of Atomic and Molecular Sciences
VL - 1
SP - 34
EP - 51
PY - 2015
DA - 2015/06
SN - 6
DO - http://doi.org/10.4208/jams.122214.022515a
UR - https://global-sci.org/intro/article_detail/jams/8179.html
KW - anisotropic, organic semiconductor, mangiferin, antioxidant, charge transport.
AB - <p style="text-align: justify;">A quantum mechanical approach has been used to investigate the antioxidative
mechanism for scavenging •OOH and •OH radicals using mangiferin in solution
phase. Mangiferin is also used as a potent applicant for organic semiconductor.
The charge-transport properties in mangiferin have been studied based on the
first-principle DFT combined with the Marcus-Hush theory. Density functional theory
(DFT) calculations at the B3LYP/6-311+G(d,p) level were used to optimize mangiferin
and its different forms. The lowest theoretical bond dissociation enthalpy (BDE) value
for 7-OH site of mangiferin in water, indicates that 7-OH group is important in the
antioxidant activity. The relative values of enthalpies also show that oxidation of
mangiferin by •OOH and •OH radical is an exothermic process. The predicted maximum
electron mobility value of mangiferin is 0.148 cm² $V^{-1} s^{-1},$ which appears at
the orientation angle near 49°/311° of conducting channel on the reference planes ab.
Theoretical investigation of natural semiconductors is helpful for designing higher
performance electronic materials used in biochemical and industrial field to replace
expensive and rare organic materials.</p>