Determination of the oxidation potentials of organic benzene derivatives: theory and experiment

被引：24
|
作者：
Han, YK
Jung, J
Cho, JJ
Kim, HJ
机构：
[1] LG Chem Ltd, Analyt & Computat Sci, Taejon 305380, South Korea
[2] LG Chem Ltd, Battery Res & Dev, Taejon 305380, South Korea
来源：
CHEMICAL PHYSICS LETTERS | 2003年 / 368卷 / 5-6期
关键词：
D O I：
10.1016/S0009-2614(02)01857-2
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
We have calculated the IP, DeltaG(e), and E-ox, values for 10 mono-substituted benzene molecules and compared them with experimental values obtained by linear sweep voltammetry. The E-ox. values were evaluated using the density functional method and thermodynamic cycles. The relative oxidation potentials are in close agreement with experimental values, while the UB3LYP/6-31+G(d) approach shows the absolute E-ox, values to be lower by about 0.9 V. Consideration of bulk solvent effects is important to fully describe the experimental variation in E-ox. The HOMO, NBO, and Wiberg bond index were analyzed to investigate the changes when moving from neutral to cationic molecules. (C) 2002 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：601 / 608
页数：8
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