Volume 6, Issue 1
Antioxidative mechanism and anisotropic charge transport properties of mangiferin: A theoretical study

Chunyuan Hou, Guoping Chai & Haijun Li

J. At. Mol. Sci., 6 (2015), pp. 34-51.

Published online: 2015-06

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  • Abstract
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.
  • Keywords

anisotropic organic semiconductor mangiferin antioxidant charge transport

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COPYRIGHT: © Global Science Press

  • Email address

cyhou@ahpu.edu.cn (Chunyuan Hou)

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@Article{JAMS-6-34, author = {Hou , Chunyuan and Chai , Guoping and Li , Haijun}, title = {Antioxidative mechanism and anisotropic charge transport properties of mangiferin: A theoretical study}, journal = {Journal of Atomic and Molecular Sciences}, year = {2015}, volume = {6}, number = {1}, pages = {34--51}, abstract = {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.}, issn = {2079-7346}, doi = {https://doi.org/10.4208/jams.122214.022515a}, url = {http://global-sci.org/intro/article_detail/jams/8179.html} }
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 KW - organic semiconductor KW - mangiferin KW - antioxidant KW - charge transport AB - 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.
Chunyuan Hou , Guoping Chai & Haijun Li . (2019). Antioxidative mechanism and anisotropic charge transport properties of mangiferin: A theoretical study. Journal of Atomic and Molecular Sciences. 6 (1). 34-51. doi:10.4208/jams.122214.022515a
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