Open AccessThe significance of long-range correction to the hydroperoxyl radical-scavenging reaction of trans-resveratrol and gnetin C
Author(s) -
Vera Khoirunisa,
Febdian Rusydi,
Lusia S. P. Boli,
Ira Puspitasari,
Heni Rachmawati,
Hermawan Kresno Dipojono
Publication year - 2021
Publication title -
royal society open science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.84
H-Index - 51
ISSN - 2054-5703
DOI - 10.1098/rsos.201127
Subject(s) - hydroperoxyl , scavenging , chemistry , range (aeronautics) , dispersion (optics) , photochemistry , computational chemistry , radical , materials science , organic chemistry , antioxidant , physics , optics , composite material
Density functional theory has been gaining popularity for studying the radical scavenging activity of antioxidants. However, only a few studies investigate the importance of calculation methods on the radical-scavenging reactions. In this study, we examined the significance of (i) the long-range correction on the coulombic interaction and (ii) the London dispersion correction to the hydroperoxyl radical-scavenging reaction of trans-resveratrol and gnetin C. We employed B3LYP, CAM-B3LYP, M06-2X exchange-correlation functionals and B3LYP with the D3 version of Grimme’s dispersion in the calculations. The results showed that long-range correction on the coulombic interaction had a significant effect on the increase of reaction and activation energies. The increase was in line with the change of hydroperoxyl radical’s orientation in the transition state structure. Meanwhile, the London dispersion correction only had a minor effect on the transition state structure, reaction energy and activation energy. Overall, long-range correction on the coulombic interaction had a significant impact on the radical-scavenging reaction.