Modeling of alkynes: synthesis and theoretical properties
Autor(a) principal: | |
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Data de Publicação: | 2003 |
Outros Autores: | , |
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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Materials research (São Carlos. Online) |
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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 |