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Switching radical stability by pH- induced orbital conversion

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Gryn'ova, Ganna; Marshall, David L; Blanksby, Stephen James; Coote, Michelle

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In most radicals the singly occupied molecular orbital (SOMO) is the highest-energy occupied molecular orbital (HOMO); however, in a small number of reported compounds this is not the case. In the present work we expand significantly the scope of this phe

dc.contributor.authorGryn'ova, Ganna
dc.contributor.authorMarshall, David L
dc.contributor.authorBlanksby, Stephen James
dc.contributor.authorCoote, Michelle
dc.date.accessioned2015-12-07T22:23:29Z
dc.identifier.issn1755-4330
dc.identifier.urihttp://hdl.handle.net/1885/20714
dc.description.abstractIn most radicals the singly occupied molecular orbital (SOMO) is the highest-energy occupied molecular orbital (HOMO); however, in a small number of reported compounds this is not the case. In the present work we expand significantly the scope of this phe
dc.publisherNature Publishing Group
dc.sourceNature Chemistry
dc.subjectKeywords: free radical; organic compound; proton; article; chemical structure; chemistry; conformation; industry; pH; thermodynamics; Free Radicals; Hydrogen-Ion Concentration; Industry; Models, Molecular; Molecular Conformation; Organic Chemicals; Protons; Thermod
dc.titleSwitching radical stability by pH- induced orbital conversion
dc.typeJournal article
local.description.notesImported from ARIES
local.identifier.citationvolume5
dc.date.issued2013
local.identifier.absfor030701 - Quantum Chemistry
local.identifier.absfor030399 - Macromolecular and Materials Chemistry not elsewhere classified
local.identifier.ariespublicationu8801298xPUB13
local.type.statusPublished Version
local.contributor.affiliationGryn'ova, Ganna, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationMarshall, David L, University of Wollongong
local.contributor.affiliationBlanksby, Stephen James, University of Wollongong
local.contributor.affiliationCoote, Michelle, College of Physical and Mathematical Sciences, ANU
local.description.embargo2037-12-31
local.bibliographicCitation.issue6
local.bibliographicCitation.startpage474
local.bibliographicCitation.lastpage481
local.identifier.doi10.1038/nchem.1625
local.identifier.absseo970103 - Expanding Knowledge in the Chemical Sciences
dc.date.updated2016-02-24T11:43:14Z
local.identifier.scopusID2-s2.0-84879077811
local.identifier.thomsonID000319404900009
CollectionsANU Research Publications

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