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Singlet-triplet splittings and barriers to Wolff rearrangement for carbonyl carbenes

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Scott, Anthony; Platz, M; Radom, Leo

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High-level ab initio calculations at the G3(MP2)//B3-LYP level have been used to study carbomethoxychlorocarbene and related halogenocarbenes and carbonyl carbenes. Initial calculations at the more accurate W1′ level on the subset CH2, HCCl, HCF, CCl2,

dc.contributor.authorScott, Anthony
dc.contributor.authorPlatz, M
dc.contributor.authorRadom, Leo
dc.date.accessioned2015-12-13T23:26:16Z
dc.identifier.issn0002-7863
dc.identifier.urihttp://hdl.handle.net/1885/92754
dc.description.abstractHigh-level ab initio calculations at the G3(MP2)//B3-LYP level have been used to study carbomethoxychlorocarbene and related halogenocarbenes and carbonyl carbenes. Initial calculations at the more accurate W1′ level on the subset CH2, HCCl, HCF, CCl2,
dc.publisherAmerican Chemical Society
dc.sourceJournal of the American Chemical Society
dc.subjectKeywords: Singlet-triplet splitting; Chlorine compounds; Ground state; Numerical analysis; Substitution reactions; Organic compounds; carbenoid; carbonyl derivative; article; calculation; chemical modification; chemical reaction; chemical structure; quantum chemist
dc.titleSinglet-triplet splittings and barriers to Wolff rearrangement for carbonyl carbenes
dc.typeJournal article
local.description.notesImported from ARIES
local.description.refereedYes
local.identifier.citationvolume123
dc.date.issued2001
local.identifier.absfor030503 - Organic Chemical Synthesis
local.identifier.ariespublicationMigratedxPub25960
local.type.statusPublished Version
local.contributor.affiliationScott, Anthony, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationPlatz, M, Ohio State University
local.contributor.affiliationRadom, Leo, College of Physical and Mathematical Sciences, ANU
local.description.embargo2037-12-31
local.bibliographicCitation.issue25
local.bibliographicCitation.startpage6069
local.bibliographicCitation.lastpage6076
local.identifier.doi10.1021/ja004236e
dc.date.updated2015-12-12T09:46:01Z
local.identifier.scopusID2-s2.0-0034826747
CollectionsANU Research Publications

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