Propriedades relacionadas à acidez e basicidade a partir da abordagem em química computacional
Autor(a) principal: | |
---|---|
Data de Publicação: | 2014 |
Outros Autores: | , |
Tipo de documento: | Artigo |
Idioma: | por |
Título da fonte: | Química Nova (Online) |
Texto Completo: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422014000400014 |
Resumo: | Analytical Chemistry books lack a clear link between thermodynamic and equilibrium approaches involving acids and bases. In this work, theoretical calculations were performed to search for these relations. An excellent relationship was found between difference in Gibbs free energy, ∆G of acid dissociation reaction and ∆G of hydrolysis reaction of the corresponding conjugate base. A relationship between ∆G of hydrolysis reaction of conjugate acids and their corresponding atomic radius was also identified, showing that stability plays an important role in hydrolysis reactions. Finally, the importance of solvation in acid/base behavior was demonstrated when comparing the corresponding theoretical and experimental ∆G´s. |
id |
SBQ-3_c103ff51d9376e77cde6049841ee399a |
---|---|
oai_identifier_str |
oai:scielo:S0100-40422014000400014 |
network_acronym_str |
SBQ-3 |
network_name_str |
Química Nova (Online) |
repository_id_str |
|
spelling |
Propriedades relacionadas à acidez e basicidade a partir da abordagem em química computacionalacids/conjugate basesDFTequilibrium constantsAnalytical Chemistry books lack a clear link between thermodynamic and equilibrium approaches involving acids and bases. In this work, theoretical calculations were performed to search for these relations. An excellent relationship was found between difference in Gibbs free energy, ∆G of acid dissociation reaction and ∆G of hydrolysis reaction of the corresponding conjugate base. A relationship between ∆G of hydrolysis reaction of conjugate acids and their corresponding atomic radius was also identified, showing that stability plays an important role in hydrolysis reactions. Finally, the importance of solvation in acid/base behavior was demonstrated when comparing the corresponding theoretical and experimental ∆G´s.Sociedade Brasileira de Química2014-01-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422014000400014Química Nova v.37 n.4 2014reponame:Química Nova (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.5935/0100-4042.20140108info:eu-repo/semantics/openAccessSilva,Sérgio R. B.Firme,Caio L.Lima,Kássio M. G.por2014-05-29T00:00:00Zoai:scielo:S0100-40422014000400014Revistahttps://www.scielo.br/j/qn/ONGhttps://old.scielo.br/oai/scielo-oai.phpquimicanova@sbq.org.br1678-70640100-4042opendoar:2014-05-29T00:00Química Nova (Online) - Sociedade Brasileira de Química (SBQ)false |
dc.title.none.fl_str_mv |
Propriedades relacionadas à acidez e basicidade a partir da abordagem em química computacional |
title |
Propriedades relacionadas à acidez e basicidade a partir da abordagem em química computacional |
spellingShingle |
Propriedades relacionadas à acidez e basicidade a partir da abordagem em química computacional Silva,Sérgio R. B. acids/conjugate bases DFT equilibrium constants |
title_short |
Propriedades relacionadas à acidez e basicidade a partir da abordagem em química computacional |
title_full |
Propriedades relacionadas à acidez e basicidade a partir da abordagem em química computacional |
title_fullStr |
Propriedades relacionadas à acidez e basicidade a partir da abordagem em química computacional |
title_full_unstemmed |
Propriedades relacionadas à acidez e basicidade a partir da abordagem em química computacional |
title_sort |
Propriedades relacionadas à acidez e basicidade a partir da abordagem em química computacional |
author |
Silva,Sérgio R. B. |
author_facet |
Silva,Sérgio R. B. Firme,Caio L. Lima,Kássio M. G. |
author_role |
author |
author2 |
Firme,Caio L. Lima,Kássio M. G. |
author2_role |
author author |
dc.contributor.author.fl_str_mv |
Silva,Sérgio R. B. Firme,Caio L. Lima,Kássio M. G. |
dc.subject.por.fl_str_mv |
acids/conjugate bases DFT equilibrium constants |
topic |
acids/conjugate bases DFT equilibrium constants |
description |
Analytical Chemistry books lack a clear link between thermodynamic and equilibrium approaches involving acids and bases. In this work, theoretical calculations were performed to search for these relations. An excellent relationship was found between difference in Gibbs free energy, ∆G of acid dissociation reaction and ∆G of hydrolysis reaction of the corresponding conjugate base. A relationship between ∆G of hydrolysis reaction of conjugate acids and their corresponding atomic radius was also identified, showing that stability plays an important role in hydrolysis reactions. Finally, the importance of solvation in acid/base behavior was demonstrated when comparing the corresponding theoretical and experimental ∆G´s. |
publishDate |
2014 |
dc.date.none.fl_str_mv |
2014-01-01 |
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=S0100-40422014000400014 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422014000400014 |
dc.language.iso.fl_str_mv |
por |
language |
por |
dc.relation.none.fl_str_mv |
10.5935/0100-4042.20140108 |
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 |
Química Nova v.37 n.4 2014 reponame:Química Nova (Online) instname:Sociedade Brasileira de Química (SBQ) instacron:SBQ |
instname_str |
Sociedade Brasileira de Química (SBQ) |
instacron_str |
SBQ |
institution |
SBQ |
reponame_str |
Química Nova (Online) |
collection |
Química Nova (Online) |
repository.name.fl_str_mv |
Química Nova (Online) - Sociedade Brasileira de Química (SBQ) |
repository.mail.fl_str_mv |
quimicanova@sbq.org.br |
_version_ |
1750318115861823488 |