Modeling of alkynes: synthesis and theoretical properties

Detalhes bibliográficos
Autor(a) principal: Rosseto,Renato
Data de Publicação: 2003
Outros Autores: Torres,José Celso, Del Nero,Jordan
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Materials research (São Carlos. Online)
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392003000300007
Resumo: In this paper we present the synthesis and simulation of alkynes derivatives. Semiempirical calculations were carried out for the ground and first excited states, including the spectroscopic properties of the absorption and emission (fluorescence and phosphorescence) spectra by INDO/S-CI and DNdM-INDO/S-CI methods with geometries fully optimized by PM3/CI. The fact that the theoretical spectra are in accord with the experimental absorption spectra gives us a new possible approach on how structure modifications could affect the non-linear optical properties of alkynes.
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spelling Modeling of alkynes: synthesis and theoretical propertiesalkynessynthesissemiempirical/ci methodstheoretical absorption and emission spectraexperimental absorption spectraIn this paper we present the synthesis and simulation of alkynes derivatives. Semiempirical calculations were carried out for the ground and first excited states, including the spectroscopic properties of the absorption and emission (fluorescence and phosphorescence) spectra by INDO/S-CI and DNdM-INDO/S-CI methods with geometries fully optimized by PM3/CI. The fact that the theoretical spectra are in accord with the experimental absorption spectra gives us a new possible approach on how structure modifications could affect the non-linear optical properties of alkynes.ABM, ABC, ABPol2003-06-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392003000300007Materials Research v.6 n.3 2003reponame:Materials research (São Carlos. Online)instname:Universidade Federal de São Carlos (UFSCAR)instacron:ABM ABC ABPOL10.1590/S1516-14392003000300007info:eu-repo/semantics/openAccessRosseto,RenatoTorres,José CelsoDel Nero,Jordaneng2003-11-28T00:00:00Zoai:scielo:S1516-14392003000300007Revistahttp://www.scielo.br/mrPUBhttps://old.scielo.br/oai/scielo-oai.phpdedz@power.ufscar.br1980-53731516-1439opendoar:2003-11-28T00:00Materials research (São Carlos. Online) - Universidade Federal de São Carlos (UFSCAR)false
dc.title.none.fl_str_mv Modeling of alkynes: synthesis and theoretical properties
title Modeling of alkynes: synthesis and theoretical properties
spellingShingle Modeling of alkynes: synthesis and theoretical properties
Rosseto,Renato
alkynes
synthesis
semiempirical/ci methods
theoretical absorption and emission spectra
experimental absorption spectra
title_short Modeling of alkynes: synthesis and theoretical properties
title_full Modeling of alkynes: synthesis and theoretical properties
title_fullStr Modeling of alkynes: synthesis and theoretical properties
title_full_unstemmed Modeling of alkynes: synthesis and theoretical properties
title_sort Modeling of alkynes: synthesis and theoretical properties
author Rosseto,Renato
author_facet Rosseto,Renato
Torres,José Celso
Del Nero,Jordan
author_role author
author2 Torres,José Celso
Del Nero,Jordan
author2_role author
author
dc.contributor.author.fl_str_mv Rosseto,Renato
Torres,José Celso
Del Nero,Jordan
dc.subject.por.fl_str_mv alkynes
synthesis
semiempirical/ci methods
theoretical absorption and emission spectra
experimental absorption spectra
topic alkynes
synthesis
semiempirical/ci methods
theoretical absorption and emission spectra
experimental absorption spectra
description In this paper we present the synthesis and simulation of alkynes derivatives. Semiempirical calculations were carried out for the ground and first excited states, including the spectroscopic properties of the absorption and emission (fluorescence and phosphorescence) spectra by INDO/S-CI and DNdM-INDO/S-CI methods with geometries fully optimized by PM3/CI. The fact that the theoretical spectra are in accord with the experimental absorption spectra gives us a new possible approach on how structure modifications could affect the non-linear optical properties of alkynes.
publishDate 2003
dc.date.none.fl_str_mv 2003-06-01
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=S1516-14392003000300007
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392003000300007
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.1590/S1516-14392003000300007
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 ABM, ABC, ABPol
publisher.none.fl_str_mv ABM, ABC, ABPol
dc.source.none.fl_str_mv Materials Research v.6 n.3 2003
reponame:Materials research (São Carlos. Online)
instname:Universidade Federal de São Carlos (UFSCAR)
instacron:ABM ABC ABPOL
instname_str Universidade Federal de São Carlos (UFSCAR)
instacron_str ABM ABC ABPOL
institution ABM ABC ABPOL
reponame_str Materials research (São Carlos. Online)
collection Materials research (São Carlos. Online)
repository.name.fl_str_mv Materials research (São Carlos. Online) - Universidade Federal de São Carlos (UFSCAR)
repository.mail.fl_str_mv dedz@power.ufscar.br
_version_ 1754212657348476928

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