Exploration of Density Functional Methods for One-Electron Reduction Potential of Nitrobenzenes

被引:27
|
作者
Zubatyuk, Roman I. [3 ]
Gorb, Leonid [2 ]
Shishkin, Oleg V. [3 ]
Qasim, Mo [1 ]
Leszczynski, Jerzy [1 ,4 ]
机构
[1] USA, ERDC, Vicksburg, MS 39180 USA
[2] SpecPro Inc, NW Huntsville, AL 35805 USA
[3] Natl Acad Sci Ukraine, STC Inst Single Crystals, UA-61001 Kharkov, Ukraine
[4] Jackson State Univ, Interdisciplinary Nanotox Ctr, Jackson, MS 39217 USA
基金
美国国家科学基金会;
关键词
reduction potential; electron affinity; density functional methods; nitroaromatic compounds; solvation; MOLECULAR-ORBITAL METHODS; BASIS-SETS; CORRELATION-ENERGY; AFFINITIES; MODEL; ELECTROCHEMISTRY; THERMOCHEMISTRY; APPROXIMATION; OXIDATION; BORON;
D O I
10.1002/jcc.21301
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Performance of the set of density functional approaches for calculation of one-electron reduction potentials of nitroaromatic compounds was investigated. To select the most precise and affordable method, we selected a set of model molecules and investigated effects of basis set, density functional, and solvation model on the calculation of reduction potentials. It was found that the mPWB1K/TZVP method provides the most accurate gas phase electron affinity values (RMS error is 0.1 eV). This method in conjunction with the PCM (Bondi) method yields also the most accurate difference in solvation energies of neutral oxidized form and anion-radical reduced form. The final Eo values were calculated with RMS error of 0.10 V, compared with experimental values. (c) 2009 Wiley Periodicals, Inc. J Comput Chem 31: 144-150, 2010
引用
收藏
页码:144 / 150
页数:7
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