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DFT investigation of pachypodol for exploring anti-oxidant action – Performance of B3LYP and M06-2X
Indian Journal of Chemistry, Section A ( IF 0.412 ) Pub Date : 2020-07-28
D Jeevitha, K Sadasivam, R Praveena

Anti-oxidant mechanism of the pachypodol is computed with the aid of density functional theory (DFT) in the light of B3LYP (B3, Lee-Yang-Parr correlation function) and M06-2X (highly parameterized, exchange correlation function) using 6-311G(d,p) basis set in the Gaussian 09 software package. This investigation aims to prove the better reaction enthalpies among hydrogen atom transfer (HAT), sequential proton-loss electron-transfer (SPLET) and single electron transfer-proton transfer (SET-PT) in gas and solvent phases with both the level of theories (B3LYP and M06-2X). The result shows that the preferred anti-oxidant mechanism is found to be HAT in both gas and solvent phases. The analysis of bond dissociation enthalpy (BDE) has been carried out in gas and solvent phases. Molecular descriptors are analyzed and computed in the light of both the level of theories. The radical scavenging of pachypodol is well established with B3LYP theory, since it yields appreciable results with respect to BDE, IP and PDE than M06-2X level of theory. Fukui function of the compound is performed using both the level of theories and preferred electrophilic and nucleophilic sites of pachypodol are analyzed. The weak and strong intramolecular bonds are examined with the aid of NBO.

中文翻译:

厚朴多酚的DFT研究以探索抗氧化作用– B3LYP和M06-2X的性能

根据B3LYP(B3,Lee-Yang-Parr相关函数)和M06-2X(高度参数化,交换相关函数),利用6-泛函根据密度泛函理论(DFT)计算了厚朴多酚的抗氧化机理。在高斯09软件包中设置的311G(d,p)基。这项研究旨在从理论的水平上证明在气相和溶剂相中氢原子转移(HAT),顺序质子损失电子转移(SPLET)和单电子转移质子转移(SET-PT)之​​间更好的反应焓(B3LYP和M06-2X)。结果表明,在气相和溶剂相中均发现优选的抗氧化机理是HAT。键解离焓(BDE)的分析已在气相和溶剂相中进行。根据两种理论水平对分子描述符进行分析和计算。B3LYP理论已经很好地证明了厚朴多酚的自由基清除作用,因为与M06-2X理论水平相比,它在BDE,IP和PDE方面产生了可观的结果。使用理论水平来执行化合物的Fukui功能,并分析厚朴多酚的优选亲电和亲核位点。借助NBO检查分子的弱键和强键。
更新日期:2020-07-28
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