1,3-thiazolium-5-thiolates mesoionic compounds: semiempirical evaluation of their first static hyperpolarizabilities and synthesis of new examples

Detalhes bibliográficos
Autor(a) principal: Lyra,Bruno F.
Data de Publicação: 2010
Outros Autores: Morais,Soraya A. de, Rocha,Gerd B., Miller,Joseph, Moura,Gustavo L. C., Simas,Alfredo M., Peppe,Clovis, Athayde-Filho,Petrônio F. de
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Journal of the Brazilian Chemical Society (Online)
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532010000500024
Resumo: Semiempirical AM1-TDHF calculations of the static first hyperpolarizabilities, β(0), of 1,3-thiazolium-5-thiolate mesoionic derivatives were performed. Guided by these results, two new mesoionic compounds - 2-(4-nitrophenyl)-3-methyl-4-(methylphenyl)-1,3-thiazolium-5-thiolate and 2-(4-nitrophenyl)-3-methyl-4-(methoxyphenyl)-1,3-thiazolium-5-thiolate - were synthesized and characterized by analytical and spectroscopic means.
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spelling 1,3-thiazolium-5-thiolates mesoionic compounds: semiempirical evaluation of their first static hyperpolarizabilities and synthesis of new examplesmesoionic compounds1,3-thiazolium-5-thiolatenonlinear optical propertiessemiempirical calculationsphotonic devicesSemiempirical AM1-TDHF calculations of the static first hyperpolarizabilities, β(0), of 1,3-thiazolium-5-thiolate mesoionic derivatives were performed. Guided by these results, two new mesoionic compounds - 2-(4-nitrophenyl)-3-methyl-4-(methylphenyl)-1,3-thiazolium-5-thiolate and 2-(4-nitrophenyl)-3-methyl-4-(methoxyphenyl)-1,3-thiazolium-5-thiolate - were synthesized and characterized by analytical and spectroscopic means.Sociedade Brasileira de Química2010-01-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532010000500024Journal of the Brazilian Chemical Society v.21 n.5 2010reponame:Journal of the Brazilian Chemical Society (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.1590/S0103-50532010000500024info:eu-repo/semantics/openAccessLyra,Bruno F.Morais,Soraya A. deRocha,Gerd B.Miller,JosephMoura,Gustavo L. C.Simas,Alfredo M.Peppe,ClovisAthayde-Filho,Petrônio F. deeng2010-07-13T00:00:00Zoai:scielo:S0103-50532010000500024Revistahttp://jbcs.sbq.org.brONGhttps://old.scielo.br/oai/scielo-oai.php||office@jbcs.sbq.org.br1678-47900103-5053opendoar:2010-07-13T00:00Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ)false
dc.title.none.fl_str_mv 1,3-thiazolium-5-thiolates mesoionic compounds: semiempirical evaluation of their first static hyperpolarizabilities and synthesis of new examples
title 1,3-thiazolium-5-thiolates mesoionic compounds: semiempirical evaluation of their first static hyperpolarizabilities and synthesis of new examples
spellingShingle 1,3-thiazolium-5-thiolates mesoionic compounds: semiempirical evaluation of their first static hyperpolarizabilities and synthesis of new examples
Lyra,Bruno F.
mesoionic compounds
1,3-thiazolium-5-thiolate
nonlinear optical properties
semiempirical calculations
photonic devices
title_short 1,3-thiazolium-5-thiolates mesoionic compounds: semiempirical evaluation of their first static hyperpolarizabilities and synthesis of new examples
title_full 1,3-thiazolium-5-thiolates mesoionic compounds: semiempirical evaluation of their first static hyperpolarizabilities and synthesis of new examples
title_fullStr 1,3-thiazolium-5-thiolates mesoionic compounds: semiempirical evaluation of their first static hyperpolarizabilities and synthesis of new examples
title_full_unstemmed 1,3-thiazolium-5-thiolates mesoionic compounds: semiempirical evaluation of their first static hyperpolarizabilities and synthesis of new examples
title_sort 1,3-thiazolium-5-thiolates mesoionic compounds: semiempirical evaluation of their first static hyperpolarizabilities and synthesis of new examples
author Lyra,Bruno F.
author_facet Lyra,Bruno F.
Morais,Soraya A. de
Rocha,Gerd B.
Miller,Joseph
Moura,Gustavo L. C.
Simas,Alfredo M.
Peppe,Clovis
Athayde-Filho,Petrônio F. de
author_role author
author2 Morais,Soraya A. de
Rocha,Gerd B.
Miller,Joseph
Moura,Gustavo L. C.
Simas,Alfredo M.
Peppe,Clovis
Athayde-Filho,Petrônio F. de
author2_role author
author
author
author
author
author
author
dc.contributor.author.fl_str_mv Lyra,Bruno F.
Morais,Soraya A. de
Rocha,Gerd B.
Miller,Joseph
Moura,Gustavo L. C.
Simas,Alfredo M.
Peppe,Clovis
Athayde-Filho,Petrônio F. de
dc.subject.por.fl_str_mv mesoionic compounds
1,3-thiazolium-5-thiolate
nonlinear optical properties
semiempirical calculations
photonic devices
topic mesoionic compounds
1,3-thiazolium-5-thiolate
nonlinear optical properties
semiempirical calculations
photonic devices
description Semiempirical AM1-TDHF calculations of the static first hyperpolarizabilities, β(0), of 1,3-thiazolium-5-thiolate mesoionic derivatives were performed. Guided by these results, two new mesoionic compounds - 2-(4-nitrophenyl)-3-methyl-4-(methylphenyl)-1,3-thiazolium-5-thiolate and 2-(4-nitrophenyl)-3-methyl-4-(methoxyphenyl)-1,3-thiazolium-5-thiolate - were synthesized and characterized by analytical and spectroscopic means.
publishDate 2010
dc.date.none.fl_str_mv 2010-01-01
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=S0103-50532010000500024
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532010000500024
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.1590/S0103-50532010000500024
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 Journal of the Brazilian Chemical Society v.21 n.5 2010
reponame:Journal of the Brazilian Chemical Society (Online)
instname:Sociedade Brasileira de Química (SBQ)
instacron:SBQ
instname_str Sociedade Brasileira de Química (SBQ)
instacron_str SBQ
institution SBQ
reponame_str Journal of the Brazilian Chemical Society (Online)
collection Journal of the Brazilian Chemical Society (Online)
repository.name.fl_str_mv Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ)
repository.mail.fl_str_mv ||office@jbcs.sbq.org.br
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