Vera Khoirunisa, .- and Febdian Rusydi*, .- and Lusia S P Boli, .- and Ira Puspitasari, .- and Heni Rachmawati, .- and Hermawan K Dipojono*, .- (2021) The significance of longrange correction to the hydroperoxyl radicalscavenging reaction of transresveratrol and gnetin C. R Soc Open Sci., 10 (8). pp. 1-10. ISSN 20545703

	Text (Fulltext) C02. Karya Ilmiah_The significance of longrange.pdf Download (1MB)
	Text (Review dan Validasi) C02. Review dan Validasi.pdf Download (2MB)
	Text (Similarity) C02. Similarity.pdf Download (2MB)
	Text (Submission) C02. Submission.pdf Download (1MB)
	Text (Submission Update) C02. Submission Update.pdf Download (2MB)

Abstract

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.

Actions (login required)

View Item