Theoretical study of the static first hyperpolarizability of azo-enaminone compounds

Detalhes bibliográficos
Autor(a) principal: Cunha, Silvio do Desterro
Data de Publicação: 2003
Outros Autores: Oliveira, H. C. B. de, Fonseca, T. L., Castro, M. A., Amaral, O. A. V.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFBA
Texto Completo: http://repositorio.ufba.br/ri/handle/ri/14087
Resumo: p. 8417-8423
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spelling Cunha, Silvio do DesterroOliveira, H. C. B. deFonseca, T. L.Castro, M. A.Amaral, O. A. V.Cunha, Silvio do DesterroOliveira, H. C. B. deFonseca, T. L.Castro, M. A.Amaral, O. A. V.2013-12-11T11:09:47Z2013-12-11T11:09:47Z20030021-9606http://repositorio.ufba.br/ri/handle/ri/14087v. 119 n. 16p. 8417-8423In this work the static electric properties of azo-enaminones, with special emphasis to the vector component of the first hyperpolarizability βvec, are determined at the Hartree–Fock (HF) level with the electron correlation (EC) effects included through the second-order Møller–Plesset perturbation theory (MP2). The ab initio results, in accordance with previous semiempirical calculations, show that appropriate choices of substituents to be incorporated to the molecular structure can have a marked influence on the first hyperpolarizability. An initial study about the changes on the βvec values of these compounds, as a result of the incorporation of different donor groups, indicates that this property increases as function of the donor group strength tending to a saturated value. A comparison between our HF and MP2 results, for all compounds studied here, show that the βvec values are strongly affected by the effects of the electron correlation correction.Submitted by Edileide Reis (leyde-landy@hotmail.com) on 2013-12-11T11:09:47Z No. of bitstreams: 1 S. Cunha.pdf: 241845 bytes, checksum: 1dd490c73322804df048aea4be21fa88 (MD5)Made available in DSpace on 2013-12-11T11:09:47Z (GMT). No. of bitstreams: 1 S. Cunha.pdf: 241845 bytes, checksum: 1dd490c73322804df048aea4be21fa88 (MD5) Previous issue date: 2003http://dx.doi.org.ez10.periodicos.capes.gov.br/10.1063/1.1612474reponame:Repositório Institucional da UFBAinstname:Universidade Federal da Bahia (UFBA)instacron:UFBATheoretical study of the static first hyperpolarizability of azo-enaminone compoundsJournal of Chemical Physicsinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleBrasilinfo:eu-repo/semantics/openAccessengORIGINALS. Cunha.pdfS. Cunha.pdfapplication/pdf241845https://repositorio.ufba.br/bitstream/ri/14087/1/S.%20Cunha.pdf1dd490c73322804df048aea4be21fa88MD51LICENSElicense.txtlicense.txttext/plain1345https://repositorio.ufba.br/bitstream/ri/14087/2/license.txtff6eaa8b858ea317fded99f125f5fcd0MD52TEXTS. Cunha.pdf.txtS. Cunha.pdf.txtExtracted texttext/plain36367https://repositorio.ufba.br/bitstream/ri/14087/3/S.%20Cunha.pdf.txt3d2195b362273ded2186132221c56eceMD53ri/140872022-08-08 13:17:50.126oai:repositorio.ufba.br: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Repositório InstitucionalPUBhttp://192.188.11.11:8080/oai/requestopendoar:19322022-08-08T16:17:50Repositório Institucional da UFBA - Universidade Federal da Bahia (UFBA)false
dc.title.pt_BR.fl_str_mv Theoretical study of the static first hyperpolarizability of azo-enaminone compounds
dc.title.alternative.pt_BR.fl_str_mv Journal of Chemical Physics
title Theoretical study of the static first hyperpolarizability of azo-enaminone compounds
spellingShingle Theoretical study of the static first hyperpolarizability of azo-enaminone compounds
Cunha, Silvio do Desterro
title_short Theoretical study of the static first hyperpolarizability of azo-enaminone compounds
title_full Theoretical study of the static first hyperpolarizability of azo-enaminone compounds
title_fullStr Theoretical study of the static first hyperpolarizability of azo-enaminone compounds
title_full_unstemmed Theoretical study of the static first hyperpolarizability of azo-enaminone compounds
title_sort Theoretical study of the static first hyperpolarizability of azo-enaminone compounds
author Cunha, Silvio do Desterro
author_facet Cunha, Silvio do Desterro
Oliveira, H. C. B. de
Fonseca, T. L.
Castro, M. A.
Amaral, O. A. V.
author_role author
author2 Oliveira, H. C. B. de
Fonseca, T. L.
Castro, M. A.
Amaral, O. A. V.
author2_role author
author
author
author
dc.contributor.author.fl_str_mv Cunha, Silvio do Desterro
Oliveira, H. C. B. de
Fonseca, T. L.
Castro, M. A.
Amaral, O. A. V.
Cunha, Silvio do Desterro
Oliveira, H. C. B. de
Fonseca, T. L.
Castro, M. A.
Amaral, O. A. V.
description p. 8417-8423
publishDate 2003
dc.date.issued.fl_str_mv 2003
dc.date.accessioned.fl_str_mv 2013-12-11T11:09:47Z
dc.date.available.fl_str_mv 2013-12-11T11:09:47Z
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dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://repositorio.ufba.br/ri/handle/ri/14087
dc.identifier.issn.none.fl_str_mv 0021-9606
dc.identifier.number.pt_BR.fl_str_mv v. 119 n. 16
identifier_str_mv 0021-9606
v. 119 n. 16
url http://repositorio.ufba.br/ri/handle/ri/14087
dc.language.iso.fl_str_mv eng
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dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
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