Accurate calculation of absolute one-electron redox potentials of some para-quinone derivitives in acetonitrile
Date
2007
Authors
Namazian, Mansoor
Coote, Michelle
Journal Title
Journal ISSN
Volume Title
Publisher
American Chemical Society
Abstract
Standard ab initio molecular orbital theory and density functional theory calculations have been used to calculate absolute one-electron reduction potentials of several para-quinones in acetonitrile. The high-level composite method of G3(MP2)-RAD is used
Description
Keywords
Keywords: Approximation theory; Density functional theory; Derivatives; Electrodes; Molecular orbitals; Redox reactions; One-electron reduction potentials; Para-quinones; Standard calomel electrode (SCE); Acetonitrile; acetonitrile; acetonitrile derivative; quinone
Citation
Collections
Source
Journal of Physical Chemistry A
Type
Journal article
Book Title
Entity type
Access Statement
License Rights
Restricted until
2037-12-31
Downloads
File
Description