Disjoint nonclassical hydrocarbons have very unstable lowest-lying singlet states: a PM3 study

Detalhes bibliográficos
Autor(a) principal: Langler,Richard Francis
Data de Publicação: 2001
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Química Nova (Online)
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422001000600002
Resumo: Earlier workers have suggested that disjoint hydrocarbons have nearly-degenerate lowest-lying singlet and triplet states while non-disjoint (or joint) hydrocarbons should be ground-state triplets. PM3 results for an appropriate selection of alternant hydrocarbons are inconsistent with that generalization: disjoint, nonclassical, alternant hydrocarbons show the strongest predilection for triplet ground states.
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spelling Disjoint nonclassical hydrocarbons have very unstable lowest-lying singlet states: a PM3 studydisjointPM3 calculationsground statealternant hydrocarbonsPMO analysesEarlier workers have suggested that disjoint hydrocarbons have nearly-degenerate lowest-lying singlet and triplet states while non-disjoint (or joint) hydrocarbons should be ground-state triplets. PM3 results for an appropriate selection of alternant hydrocarbons are inconsistent with that generalization: disjoint, nonclassical, alternant hydrocarbons show the strongest predilection for triplet ground states.Sociedade Brasileira de Química2001-12-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422001000600002Química Nova v.24 n.6 2001reponame:Química Nova (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.1590/S0100-40422001000600002info:eu-repo/semantics/openAccessLangler,Richard Franciseng2002-02-08T00:00:00Zoai:scielo:S0100-40422001000600002Revistahttps://www.scielo.br/j/qn/ONGhttps://old.scielo.br/oai/scielo-oai.phpquimicanova@sbq.org.br1678-70640100-4042opendoar:2002-02-08T00:00Química Nova (Online) - Sociedade Brasileira de Química (SBQ)false
dc.title.none.fl_str_mv Disjoint nonclassical hydrocarbons have very unstable lowest-lying singlet states: a PM3 study
title Disjoint nonclassical hydrocarbons have very unstable lowest-lying singlet states: a PM3 study
spellingShingle Disjoint nonclassical hydrocarbons have very unstable lowest-lying singlet states: a PM3 study
Langler,Richard Francis
disjoint
PM3 calculations
ground state
alternant hydrocarbons
PMO analyses
title_short Disjoint nonclassical hydrocarbons have very unstable lowest-lying singlet states: a PM3 study
title_full Disjoint nonclassical hydrocarbons have very unstable lowest-lying singlet states: a PM3 study
title_fullStr Disjoint nonclassical hydrocarbons have very unstable lowest-lying singlet states: a PM3 study
title_full_unstemmed Disjoint nonclassical hydrocarbons have very unstable lowest-lying singlet states: a PM3 study
title_sort Disjoint nonclassical hydrocarbons have very unstable lowest-lying singlet states: a PM3 study
author Langler,Richard Francis
author_facet Langler,Richard Francis
author_role author
dc.contributor.author.fl_str_mv Langler,Richard Francis
dc.subject.por.fl_str_mv disjoint
PM3 calculations
ground state
alternant hydrocarbons
PMO analyses
topic disjoint
PM3 calculations
ground state
alternant hydrocarbons
PMO analyses
description Earlier workers have suggested that disjoint hydrocarbons have nearly-degenerate lowest-lying singlet and triplet states while non-disjoint (or joint) hydrocarbons should be ground-state triplets. PM3 results for an appropriate selection of alternant hydrocarbons are inconsistent with that generalization: disjoint, nonclassical, alternant hydrocarbons show the strongest predilection for triplet ground states.
publishDate 2001
dc.date.none.fl_str_mv 2001-12-01
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422001000600002
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422001000600002
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.1590/S0100-40422001000600002
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv text/html
dc.publisher.none.fl_str_mv Sociedade Brasileira de Química
publisher.none.fl_str_mv Sociedade Brasileira de Química
dc.source.none.fl_str_mv Química Nova v.24 n.6 2001
reponame:Química Nova (Online)
instname:Sociedade Brasileira de Química (SBQ)
instacron:SBQ
instname_str Sociedade Brasileira de Química (SBQ)
instacron_str SBQ
institution SBQ
reponame_str Química Nova (Online)
collection Química Nova (Online)
repository.name.fl_str_mv Química Nova (Online) - Sociedade Brasileira de Química (SBQ)
repository.mail.fl_str_mv quimicanova@sbq.org.br
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