TY - JOUR
T1 - The significance of long-range correction to the hydroperoxyl radical-scavenging reaction of trans-resveratrol and gnetin C
AU - Khoirunisa, Vera
AU - Rusydi, Febdian
AU - Boli, Lusia S.P.
AU - Puspitasari, Ira
AU - Rachmawati, Heni
AU - Dipojono, Hermawan K.
N1 - Publisher Copyright:
© 2021 The Authors.
PY - 2021/2
Y1 - 2021/2
N2 - 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.
AB - 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.
KW - density functional theory
KW - dispersion correction
KW - hydrogen atom transfer
KW - long-range correction
KW - radical-scavenging reaction
UR - http://www.scopus.com/inward/record.url?scp=85103020433&partnerID=8YFLogxK
U2 - 10.1098/rsos.201127
DO - 10.1098/rsos.201127
M3 - Article
AN - SCOPUS:85103020433
SN - 2054-5703
VL - 8
JO - Royal Society Open Science
JF - Royal Society Open Science
IS - 2
M1 - 201127
ER -