DFT and ab initio calculations of ionization potentials, proton affinities and bond dissociation enthalpies of aromatic compounds

IF 0.9 Q4 CHEMISTRY, MULTIDISCIPLINARY
D. Cagardová, M. Michalík, E. Klein, V. Lukeš, Z. Marković
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引用次数: 3

Abstract

Abstract Theoretical study of phenol, thiophenol, benzeneselenol, aniline and their para-amino and paranitro derivatives is presented. Neutral molecules, their deprotonated forms, neutral radicals, and radical cations were studied using three Density Functional Theory (DFT) functionals as well as combined DFT and ab initio G4 method in order to calculate the N—H, O—H, S—H, and Se—H bond dissociation enthalpies (BDE), proton affinities of corresponding anions (PA) and ionization potentials (IP) of studied compounds. These quantities represent fundamental reaction enthalpies related to the radical scavenging action of primary antioxidants. Calculated values were compared with available experimental data to assess applicability of the computational approaches employed. M06-2X/6-311++G(d,p) and G4 methods showed the best agreement with the available experimental gas-phase reaction enthalpies.
芳族化合物的电离势、质子亲和和键解离焓的DFT和从头计算
摘要对苯酚、噻吩、苯二酚、苯胺及其对氨基和对硝基衍生物进行了理论研究。采用密度泛函理论(DFT)三种泛函以及DFT和从头算G4相结合的方法研究了中性分子及其去质子化形式、中性自由基和自由基阳离子,计算了所研究化合物的N-H、O-H、S-H和Se-H键解离焓(BDE)、相应阴离子的质子亲和力(PA)和电离势(IP)。这些量代表与主要抗氧化剂清除自由基作用有关的基本反应焓。将计算值与现有实验数据进行比较,以评估所采用计算方法的适用性。M06-2X/6-311++G(d,p)和G4方法与实验气相反应焓值最吻合。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Acta Chimica Slovaca
Acta Chimica Slovaca CHEMISTRY, MULTIDISCIPLINARY-
自引率
12.50%
发文量
11
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