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An assessment of theoretical procedures for the calculation of reliable radical stabilization energies

Parkinson, Christopher; Mayer, R. John; Radom, Leo

Description

The performance of a variety of theoretical methods in computing stabilization energies of the substituted methyl and vinyl radicals•CH2F,•CH2CN,•CH2CH=CH2,•CH2CH=O, CH2=C•F and CH2=C•CN is examined. The influence of electron correlation (UHF,

dc.contributor.authorParkinson, Christopher
dc.contributor.authorMayer, R. John
dc.contributor.authorRadom, Leo
dc.date.accessioned2015-12-13T23:35:12Z
dc.date.available2015-12-13T23:35:12Z
dc.identifier.issn1472-779X
dc.identifier.urihttp://hdl.handle.net/1885/93809
dc.description.abstractThe performance of a variety of theoretical methods in computing stabilization energies of the substituted methyl and vinyl radicals•CH2F,•CH2CN,•CH2CH=CH2,•CH2CH=O, CH2=C•F and CH2=C•CN is examined. The influence of electron correlation (UHF,
dc.publisherRoyal Society of Chemistry
dc.sourceJournal of the Chemical Society, Perkin Transactions 2
dc.titleAn assessment of theoretical procedures for the calculation of reliable radical stabilization energies
dc.typeJournal article
local.description.notesImported from ARIES
local.description.refereedYes
dc.date.issued1999
local.identifier.absfor030602 - Chemical Thermodynamics and Energetics
local.identifier.ariespublicationMigratedxPub25224
local.type.statusPublished Version
local.contributor.affiliationParkinson, Christopher, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationMayer, R. John, University of Nottingham
local.contributor.affiliationRadom, Leo, College of Physical and Mathematical Sciences, ANU
local.bibliographicCitation.startpage2305
local.bibliographicCitation.lastpage2314
dc.date.updated2015-12-12T09:39:05Z
local.identifier.scopusID2-s2.0-0042282065
CollectionsANU Research Publications

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