Modeling redox potential of small organic molecules by means of a quantum chemistry method

被引：12

作者：

Charles-Nicolas, O ^{[1
]}

Lacroix, JC ^{[1
]}

Lacaze, PC ^{[1
]}

机构：

[1] Univ Paris 07, Inst Topol & Dynam Syst, URA 34 CNRS, F-75005 Paris, France

来源：

JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE | 1998年 / 95卷 / 06期

关键词：

redox potential; semi-empirical modeling; solvatation;

D O I：

10.1051/jcp:1998304

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

PM3/SM3 method is used to calculate theoretically redox standard potential of small organic molecules of known E-0. We show that, on the basis of the tested molecules, the average deviation between experimental and calculated E-0 values is 80 mV. This result makes it possible to propose E-0 values for molecules that are similar to the tested molecules but whose redox potential is not known experimentally.

引用

页码：1457 / 1460

页数：4

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