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Accurate calculation of absolute one-electron redox potentials of some para-quinone derivitives in acetonitrile

Date

Authors

Namazian, Mansoor

Coote, Michelle

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

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

URI

http://hdl.handle.net/1885/21468

Collections

Open Access Research

Source

Journal of Physical Chemistry A

Type

Journal article

DOI

10.1021/jp0725883

Restricted until

2037-12-31

Downloads

File

Description

01_Namazian_Accurate_calculation_of_2007.pdf (68.75 KB)