Vera Khoirunisa, Febdian Rusydi, Lusia S. P. Boli, Ira Puspitasari, Heni Rachmawati, Hermawan K. Dipojono
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. © 2021 The Authors.
Department of Physics, Faculty of Science and Technology, Universitas Airlangga, Jl. Mulyorejo, Surabaya, 60115, Indonesia; Research Center for Quantum Engineering Design, Faculty of Science and Technology, Universitas Airlangga, Jl. Mulyorejo, Surabaya, 60115, Indonesia; Information System Study Program, Faculty of Science and Technology, Universitas Airlangga, Jl. Mulyorejo, Surabaya, 60115, Indonesia; Engineering Physics Study Program, Institut Teknologi Sumatera, Jl. Terusan Ryacudu, Lampung Selatan, 35365, Indonesia; Advanced Functional Materials Research Group, Institut Teknologi Bandung, Jl. Ganesha no. 10, Bandung, 40132, Indonesia; School of Pharmacy, Institut Teknologi Bandung, Jl. Ganesha no. 10, Bandung, 40132, Indonesia; Research Center for Nanosciences and Nanotechnology, Institut Teknologi Bandung, Jl. Ganesha no. 10, Bandung, 40132, Indonesia
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