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

Namazian, Mansoor; Coote, Michelle

Description

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

CollectionsANU Research Publications
Date published: 2007
Type: Journal article
URI: http://hdl.handle.net/1885/21468
Source: Journal of Physical Chemistry A
DOI: 10.1021/jp0725883

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