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

Simple item page
dc.contributor.authorNamazian, Mansoor
dc.contributor.authorCoote, Michelle
dc.date.accessioned2015-12-07T22:25:48Z
dc.date.issued2007
dc.date.updated2015-12-07T09:41:21Z
dc.description.abstractStandard 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
dc.identifier.issn1089-5639
dc.identifier.urihttp://hdl.handle.net/1885/21468
dc.publisherAmerican Chemical Society
dc.sourceJournal of Physical Chemistry A
dc.subjectKeywords: 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
dc.titleAccurate calculation of absolute one-electron redox potentials of some para-quinone derivitives in acetonitrile
dc.typeJournal article
local.bibliographicCitation.issue30
local.bibliographicCitation.lastpage7232
local.bibliographicCitation.startpage7227
local.contributor.affiliationNamazian, Mansoor, Yazd University
local.contributor.affiliationCoote, Michelle, College of Physical and Mathematical Sciences, ANU
local.contributor.authoremailu4031074@anu.edu.au
local.contributor.authoruidCoote, Michelle, u4031074
local.description.embargo2037-12-31
local.description.notesImported from ARIES
local.identifier.absfor030799 - Theoretical and Computational Chemistry not elsewhere classified
local.identifier.ariespublicationu4113015xPUB17
local.identifier.citationvolume111
local.identifier.doi10.1021/jp0725883
local.identifier.scopusID2-s2.0-34548291974
local.identifier.uidSubmittedByu4113015
local.type.statusPublished Version

Downloads

Original bundle

Now showing 1 - 1 of 1
Thumbnail Image
Name:
01_Namazian_Accurate_calculation_of_2007.pdf
Size:
68.75 KB
Format:
Adobe Portable Document Format
Download

Collections

ANU Research Publications

DSpace software copyright © 2002-2024 LYRASIS