Ionization energies, electron affinities and excitation energies of some steroid hormones calculated with the semiempirical HAM/3 method

Detalhes bibliográficos
Autor(a) principal: Takahata,Yuji
Data de Publicação: 2001
Outros Autores: Vendrame,Rosana
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=S0103-50532001000200007
Resumo: Ionization energies, electron affinities and excitation energies of human sexual hormones such as testosterone, estradiol and related hormones were calculated with the semiempirical HAM/3 method. Observed photoelectron spectrum of androst-4-ene-3,17-dione was assigned using the calculated ionization energies. Spectra of electronic excitations in the region between 50 and 350nm of the molecules were simulated using the calculated values. There is a characteristic, high intensity, excitation band in the region between 75nm and 100nm in all of the steroids studied. The transition spectra above 150nm region are different from molecule to molecule.
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spelling Ionization energies, electron affinities and excitation energies of some steroid hormones calculated with the semiempirical HAM/3 methodsteroidhuman sexual hormonesexcitation spectraphotoelectron spectrumsemiempirical HAM/3 methodIonization energies, electron affinities and excitation energies of human sexual hormones such as testosterone, estradiol and related hormones were calculated with the semiempirical HAM/3 method. Observed photoelectron spectrum of androst-4-ene-3,17-dione was assigned using the calculated ionization energies. Spectra of electronic excitations in the region between 50 and 350nm of the molecules were simulated using the calculated values. There is a characteristic, high intensity, excitation band in the region between 75nm and 100nm in all of the steroids studied. The transition spectra above 150nm region are different from molecule to molecule.Sociedade Brasileira de Química2001-04-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532001000200007Journal of the Brazilian Chemical Society v.12 n.2 2001reponame:Journal of the Brazilian Chemical Society (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.1590/S0103-50532001000200007info:eu-repo/semantics/openAccessTakahata,YujiVendrame,Rosanaeng2001-07-02T00:00:00Zoai:scielo:S0103-50532001000200007Revistahttp://jbcs.sbq.org.brONGhttps://old.scielo.br/oai/scielo-oai.php||office@jbcs.sbq.org.br1678-47900103-5053opendoar:2001-07-02T00:00Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ)false
dc.title.none.fl_str_mv Ionization energies, electron affinities and excitation energies of some steroid hormones calculated with the semiempirical HAM/3 method
title Ionization energies, electron affinities and excitation energies of some steroid hormones calculated with the semiempirical HAM/3 method
spellingShingle Ionization energies, electron affinities and excitation energies of some steroid hormones calculated with the semiempirical HAM/3 method
Takahata,Yuji
steroid
human sexual hormones
excitation spectra
photoelectron spectrum
semiempirical HAM/3 method
title_short Ionization energies, electron affinities and excitation energies of some steroid hormones calculated with the semiempirical HAM/3 method
title_full Ionization energies, electron affinities and excitation energies of some steroid hormones calculated with the semiempirical HAM/3 method
title_fullStr Ionization energies, electron affinities and excitation energies of some steroid hormones calculated with the semiempirical HAM/3 method
title_full_unstemmed Ionization energies, electron affinities and excitation energies of some steroid hormones calculated with the semiempirical HAM/3 method
title_sort Ionization energies, electron affinities and excitation energies of some steroid hormones calculated with the semiempirical HAM/3 method
author Takahata,Yuji
author_facet Takahata,Yuji
Vendrame,Rosana
author_role author
author2 Vendrame,Rosana
author2_role author
dc.contributor.author.fl_str_mv Takahata,Yuji
Vendrame,Rosana
dc.subject.por.fl_str_mv steroid
human sexual hormones
excitation spectra
photoelectron spectrum
semiempirical HAM/3 method
topic steroid
human sexual hormones
excitation spectra
photoelectron spectrum
semiempirical HAM/3 method
description Ionization energies, electron affinities and excitation energies of human sexual hormones such as testosterone, estradiol and related hormones were calculated with the semiempirical HAM/3 method. Observed photoelectron spectrum of androst-4-ene-3,17-dione was assigned using the calculated ionization energies. Spectra of electronic excitations in the region between 50 and 350nm of the molecules were simulated using the calculated values. There is a characteristic, high intensity, excitation band in the region between 75nm and 100nm in all of the steroids studied. The transition spectra above 150nm region are different from molecule to molecule.
publishDate 2001
dc.date.none.fl_str_mv 2001-04-01
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=S0103-50532001000200007
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532001000200007
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.1590/S0103-50532001000200007
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.12 n.2 2001
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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