Semi-empirical methods in RedOx potential calculations of substituted aromatic compounds: Parameterizations, solvation models, approximation by frontier molecular orbital energies

Vakulin I. V.; Bugaets D. V.; Zilberg R. A.; Maistrenko V. N.

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Semi-empirical methods in RedOx potential calculations of substituted aromatic compounds: Parameterizations, solvation models, approximation by frontier molecular orbital energies

机译：氧化芳族化合物的氧化还原电位计算中的半经验方法：参数化，溶剂化模型，边防分子轨道能量的近似

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The accuracy of standard RedOx potential calculation in water solution by semi- empirical approximations (AM1, PM7 and RM1) with various continual solvation models (COSMO, PCM, SM5.2 and SM5C) was considered. On a wide set of electroactive compounds (121 pcs.) we showed that errors of E-RedOx(0) calculation decrease among PM7 AM1 RM1 and COSMO PCM SM5.2 SM5C. However parameterization is more important than solvation model, thus PCM/RM1 is more accurate than SM5C/AM1. The accuracy of RedOx potential calculation depends on the electroactive functional group. PCM/RM1 demonstrates the best accuracy on anilines, approaching to ab initio methods SM5.42R/BPW91/DZVP// BPW91/cc- pVDZ (MADPCM/RM1(anilines) = 0.09 vs MAD(SM5.42R/BPW91/DZVP//BPW91/cc- pVDZ) (anilines) = 0.09). For O-containing molecules accuracy of E(RedOx c)(0)alculation was worse, MAD(PCM/RM1()phenols) = 0.92 and MAD(PCM/RM1)(diphenols) = 0.68. Calculated values can be correlated by the equation E-RedOx(0) (calc) = 0.2671* E-RedOx(0)(PCM/RM1) + 0.2430.

机译：考虑了具有各种连续溶剂化模型（COSMO，PCM，SM5.2和SM5C）的半经验近似（AM1，PM7和RM1）水溶液中标准氧化还原电位计算的准确性。在一组宽的电活性化合物（121台PC。）上，我们展示了e-redox（0）计算的误差在PM7＆gt之间减少; am1＆ RM1和COSMO＆GT; PCM＆ SM5.2＆ SM5C。然而，参数化比求解模型更重要，因此PCM / RM1比SM5C / AM1更准确。氧化还原电位计算的准确性取决于电活性官能团。 PCM / RM1演示了苯胺的最佳精度，接近AB Initio方法SM5.42R / BPW91 / DZVP // BPW91 / CC-PVDZ（Madpcm / RM1（anilines）= 0.09 VS MAD（SM5.42R / BPW91 / DZVP // BPW91 / CC-PVDZ）（苯胺）= 0.09）。对于含O的分子精度（氧化还原C）（0）胺较差，MAD（PCM / RM1（）酚）= 0.92和MAD（PCM / RM1）（二酚）= 0.68。计算值可以通过等式E-氧化还原（0）（CAPC）= 0.2671 * E-氧化还原（0）（PCM / RM1）+ 0.2430来相关。

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《Electrochimica Acta》 |2019年第2019期|共8页
作者
Vakulin I. V.; Bugaets D. V.; Zilberg R. A.; Maistrenko V. N.;
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Bashkir State Univ Zaki Validi St 32 Ufa 450076 Russia;

Bashkir State Univ Zaki Validi St 32 Ufa 450076 Russia;

Bashkir State Univ Zaki Validi St 32 Ufa 450076 Russia;

Bashkir State Univ Zaki Validi St 32 Ufa 450076 Russia;

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正文语种 eng
中图分类电化学工业;物理化学（理论化学）、化学物理学;
关键词
AM1; PM7; RM1; HOMO; LUMO; Standard RedOx potentials; Calculation accuracy; Solvation model; Approximation; Substituted anilines; Phenols and quinones; Electroactive compounds;

机译：am1;pm7;rm1;homo;lumo;lumo;标准氧化还原电位;计算精度;求解模型;近似;取代的苯胺;酚类和醌;电活性化合物;电活性化合物;

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1. Semi-empirical methods in RedOx potential calculations of substituted aromatic compounds: Parameterizations, solvation models, approximation by frontier molecular orbital energies [J] . Vakulin I. V., Bugaets D. V., Zilberg R. A., Electrochimica Acta . 2019,第期

机译：氧化芳族化合物的氧化还原电位计算中的半经验方法：参数化，溶剂化模型，边防分子轨道能量的近似
2. Electron Affinities, Solvation Energies and Redox Potentials of Some Chalcones: Substituents' Effect anc Correlation with Semi-Empirical MO Energies [J] . Abdur RAHMAN, Rumana QURESHI, Mehvish KIRAN Turkish journal of chemistry . 2007,第1期

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3. Empirical Relationship between Chemical Structure and Redox Properties: Mathematical Expressions Connecting Structural Features to Energies of Frontier Orbitals and Redox Potentials for Organic Molecules [J] . Tagade Piyush M., Adiga Shashishekar P., Park Min Sik, The journal of physical chemistry, C. Nanomaterials and interfaces . 2018,第21期

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Semi-empirical methods in RedOx potential calculations of substituted aromatic compounds: Parameterizations, solvation models, approximation by frontier molecular orbital energies

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