Basicities of primary arylamines and calculated amine nitrogen electronic charges

Detalhes bibliográficos
Autor(a) principal: LEITE,Sérgio Roberto de Andrade
Data de Publicação: 1998
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Eclética Química
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-46701998000100006
Resumo: Mülliken charges on nitrogen atoms were calculated for several arylamines, utilizing the AM1 Quantum Chemistry method, relating their values to experimental amine pKa . Direct relation between pKa and nitrogen charges was found. The amines energies of protonation, calculated by the same method, also correlate directly with these charges.
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spelling Basicities of primary arylamines and calculated amine nitrogen electronic chargesArylaminesbasicityN Mülliken chargeAM1Mülliken charges on nitrogen atoms were calculated for several arylamines, utilizing the AM1 Quantum Chemistry method, relating their values to experimental amine pKa . Direct relation between pKa and nitrogen charges was found. The amines energies of protonation, calculated by the same method, also correlate directly with these charges.Fundação Editora da Universidade Estadual Paulista Júlio de Mesquita Filho - UNESP1998-01-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-46701998000100006Eclética Química v.23 1998reponame:Eclética Químicainstname:Universidade Estadual Paulista Júlio de Mesquita Filho (UNESP)instacron:UNESP10.1590/S0100-46701998000100006info:eu-repo/semantics/openAccessLEITE,Sérgio Roberto de Andradeeng2000-05-05T00:00:00Zoai:scielo:S0100-46701998000100006Revistahttp://revista.iq.unesp.br/ojs/index.php/ecletica/PUBhttps://revista.iq.unesp.br/ojs/index.php/ecletica/oaiecletica@ctrlk.com.br||ecletica@iq.unesp.br1678-46181678-4618opendoar:2000-05-05T00:00Eclética Química - Universidade Estadual Paulista Júlio de Mesquita Filho (UNESP)false
dc.title.none.fl_str_mv Basicities of primary arylamines and calculated amine nitrogen electronic charges
title Basicities of primary arylamines and calculated amine nitrogen electronic charges
spellingShingle Basicities of primary arylamines and calculated amine nitrogen electronic charges
LEITE,Sérgio Roberto de Andrade
Arylamines
basicity
N Mülliken charge
AM1
title_short Basicities of primary arylamines and calculated amine nitrogen electronic charges
title_full Basicities of primary arylamines and calculated amine nitrogen electronic charges
title_fullStr Basicities of primary arylamines and calculated amine nitrogen electronic charges
title_full_unstemmed Basicities of primary arylamines and calculated amine nitrogen electronic charges
title_sort Basicities of primary arylamines and calculated amine nitrogen electronic charges
author LEITE,Sérgio Roberto de Andrade
author_facet LEITE,Sérgio Roberto de Andrade
author_role author
dc.contributor.author.fl_str_mv LEITE,Sérgio Roberto de Andrade
dc.subject.por.fl_str_mv Arylamines
basicity
N Mülliken charge
AM1
topic Arylamines
basicity
N Mülliken charge
AM1
description Mülliken charges on nitrogen atoms were calculated for several arylamines, utilizing the AM1 Quantum Chemistry method, relating their values to experimental amine pKa . Direct relation between pKa and nitrogen charges was found. The amines energies of protonation, calculated by the same method, also correlate directly with these charges.
publishDate 1998
dc.date.none.fl_str_mv 1998-01-01
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=S0100-46701998000100006
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-46701998000100006
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.1590/S0100-46701998000100006
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 Fundação Editora da Universidade Estadual Paulista Júlio de Mesquita Filho - UNESP
publisher.none.fl_str_mv Fundação Editora da Universidade Estadual Paulista Júlio de Mesquita Filho - UNESP
dc.source.none.fl_str_mv Eclética Química v.23 1998
reponame:Eclética Química
instname:Universidade Estadual Paulista Júlio de Mesquita Filho (UNESP)
instacron:UNESP
instname_str Universidade Estadual Paulista Júlio de Mesquita Filho (UNESP)
instacron_str UNESP
institution UNESP
reponame_str Eclética Química
collection Eclética Química
repository.name.fl_str_mv Eclética Química - Universidade Estadual Paulista Júlio de Mesquita Filho (UNESP)
repository.mail.fl_str_mv ecletica@ctrlk.com.br||ecletica@iq.unesp.br
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