Basicities of primary arylamines and calculated amine nitrogen electronic charges

Basicities of primary arylamines and calculated amine nitrogen electronic charges

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...

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Main Author: Sérgio Roberto de Andrade LEITE
Format: Article
Language:English
Published: Universidade Estadual Paulista 2018-05-01
Series:Eclética Química
Online Access:https://revista.iq.unesp.br/ojs/index.php/ecletica/article/view/598
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spelling doaj-f84210c425d54c4d80094d1f3584afd52020-11-25T01:07:40ZengUniversidade Estadual PaulistaEclética Química1678-46182018-05-0123110.1590/S0100-46701998000100006598Basicities of primary arylamines and calculated amine nitrogen electronic chargesSérgio Roberto de Andrade LEITEMülliken 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.https://revista.iq.unesp.br/ojs/index.php/ecletica/article/view/598
collection DOAJ
language English
format Article
sources DOAJ
author Sérgio Roberto de Andrade LEITE
spellingShingle Sérgio Roberto de Andrade LEITE
Basicities of primary arylamines and calculated amine nitrogen electronic charges
Eclética Química
author_facet Sérgio Roberto de Andrade LEITE
author_sort Sérgio Roberto de Andrade LEITE
title Basicities of primary arylamines and calculated amine nitrogen electronic charges
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
publisher Universidade Estadual Paulista
series Eclética Química
issn 1678-4618
publishDate 2018-05-01
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.
url https://revista.iq.unesp.br/ojs/index.php/ecletica/article/view/598
work_keys_str_mv AT sergiorobertodeandradeleite basicitiesofprimaryarylaminesandcalculatedaminenitrogenelectroniccharges
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