Basicities of primary arylamines and calculated amine nitrogen electronic charges

Detalhes bibliográficos
Autor(a) principal: Leite, SRD
Data de Publicação: 1998
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UNESP
Texto Completo: http://hdl.handle.net/11449/194541
Resumo: Mulliken 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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repository_id_str 2946
spelling Basicities of primary arylamines and calculated amine nitrogen electronic chargesarylaminesbasicityN Mulliken chargeAM1Mulliken 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.Univ Estadual Paulista, Inst Quim, BR-14801970 Araraquara, SP, BrazilUniv Estadual Paulista, Inst Quim, BR-14801970 Araraquara, SP, BrazilEditora UnespUniversidade Estadual Paulista (Unesp)Leite, SRD2020-12-10T16:29:25Z2020-12-10T16:29:25Z1998-01-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article71-80Ecletica Quimica. Sao Paulo: Editora Unesp, v. 23, p. 71-80, 1998.0100-4670http://hdl.handle.net/11449/194541WOS:000079164000006Web of Sciencereponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengEcletica Quimicainfo:eu-repo/semantics/openAccess2021-10-22T17:19:38Zoai:repositorio.unesp.br:11449/194541Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-06T00:08:47.824707Repositório Institucional da UNESP - Universidade Estadual Paulista (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, SRD
arylamines
basicity
N Mulliken 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, SRD
author_facet Leite, SRD
author_role author
dc.contributor.none.fl_str_mv Universidade Estadual Paulista (Unesp)
dc.contributor.author.fl_str_mv Leite, SRD
dc.subject.por.fl_str_mv arylamines
basicity
N Mulliken charge
AM1
topic arylamines
basicity
N Mulliken charge
AM1
description Mulliken 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
2020-12-10T16:29:25Z
2020-12-10T16:29:25Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv Ecletica Quimica. Sao Paulo: Editora Unesp, v. 23, p. 71-80, 1998.
0100-4670
http://hdl.handle.net/11449/194541
WOS:000079164000006
identifier_str_mv Ecletica Quimica. Sao Paulo: Editora Unesp, v. 23, p. 71-80, 1998.
0100-4670
WOS:000079164000006
url http://hdl.handle.net/11449/194541
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Ecletica Quimica
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 71-80
dc.publisher.none.fl_str_mv Editora Unesp
publisher.none.fl_str_mv Editora Unesp
dc.source.none.fl_str_mv Web of Science
reponame:Repositório Institucional da UNESP
instname:Universidade Estadual Paulista (UNESP)
instacron:UNESP
instname_str Universidade Estadual Paulista (UNESP)
instacron_str UNESP
institution UNESP
reponame_str Repositório Institucional da UNESP
collection Repositório Institucional da UNESP
repository.name.fl_str_mv Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)
repository.mail.fl_str_mv
_version_ 1808129589330837504

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