Khoirunisa Vera, Rusydi Febdian, Boli Lusia S P, Puspitasari Ira, Rachmawati Heni, Dipojono Hermawan K
Research Center for Quantum Engineering Design, 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.
R Soc Open Sci. 2021 Feb 10;8(2):201127. doi: 10.1098/rsos.201127.
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.
密度泛函理论在研究抗氧化剂的自由基清除活性方面越来越受欢迎。然而，只有少数研究探讨了计算方法对自由基清除反应的重要性。在本研究中，我们研究了（i）库仑相互作用的长程校正和（ii）伦敦色散校正对反式白藜芦醇和银杏黄素C的氢过氧自由基清除反应的重要性。我们在计算中采用了B3LYP、CAM-B3LYP、M06-2X交换相关泛函以及带有Grimme色散D3版本的B3LYP。结果表明，库仑相互作用的长程校正对反应和活化能的增加有显著影响。这种增加与过渡态结构中氢过氧自由基取向的变化一致。同时，伦敦色散校正对过渡态结构、反应能量和活化能只有轻微影响。总体而言，库仑相互作用的长程校正对自由基清除反应有显著影响。
