The role of nonelectrostatic solvation to chemical reactions in liquid phase
Autor(a) principal: | |
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Data de Publicação: | 2005 |
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=S0103-50532005000200016 |
Resumo: | The relative importance of cavity formation and dispersion-repulsion contributions to the activation free energy of chemical reactions in liquid phase is discussed, taken as example the reaction of one and two H2O molecules with CCl2 in aqueous solution. The solvent effect on these systems was investigated by free energy perturbation in previous publications. In the present report, were used the Pierotti scaled particle theory and the Claverie-Pierotti method to compute the free energy of cavity formation, while the dispersion-repulsion contribution was determined by the Floris and Tomasi method. We have found that the cavity term is the most important nonelectrostatic contribution of the solvent to the activation free energy, while the dispersion-repulsion contribution accounts for 25% to 35% of that term. In addition, we have observed that the direct Pierotti formula is more accurate than the Claverie-Pierotti method for the present system. |
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The role of nonelectrostatic solvation to chemical reactions in liquid phasesolvent effectcontinuum modelreaction kineticsThe relative importance of cavity formation and dispersion-repulsion contributions to the activation free energy of chemical reactions in liquid phase is discussed, taken as example the reaction of one and two H2O molecules with CCl2 in aqueous solution. The solvent effect on these systems was investigated by free energy perturbation in previous publications. In the present report, were used the Pierotti scaled particle theory and the Claverie-Pierotti method to compute the free energy of cavity formation, while the dispersion-repulsion contribution was determined by the Floris and Tomasi method. We have found that the cavity term is the most important nonelectrostatic contribution of the solvent to the activation free energy, while the dispersion-repulsion contribution accounts for 25% to 35% of that term. In addition, we have observed that the direct Pierotti formula is more accurate than the Claverie-Pierotti method for the present system.Sociedade Brasileira de Química2005-04-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532005000200016Journal of the Brazilian Chemical Society v.16 n.2 2005reponame:Journal of the Brazilian Chemical Society (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.1590/S0103-50532005000200016info:eu-repo/semantics/openAccessPliego Jr.,Josefredo R.eng2005-05-24T00:00:00Zoai:scielo:S0103-50532005000200016Revistahttp://jbcs.sbq.org.brONGhttps://old.scielo.br/oai/scielo-oai.php||office@jbcs.sbq.org.br1678-47900103-5053opendoar:2005-05-24T00:00Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ)false |
dc.title.none.fl_str_mv |
The role of nonelectrostatic solvation to chemical reactions in liquid phase |
title |
The role of nonelectrostatic solvation to chemical reactions in liquid phase |
spellingShingle |
The role of nonelectrostatic solvation to chemical reactions in liquid phase Pliego Jr.,Josefredo R. solvent effect continuum model reaction kinetics |
title_short |
The role of nonelectrostatic solvation to chemical reactions in liquid phase |
title_full |
The role of nonelectrostatic solvation to chemical reactions in liquid phase |
title_fullStr |
The role of nonelectrostatic solvation to chemical reactions in liquid phase |
title_full_unstemmed |
The role of nonelectrostatic solvation to chemical reactions in liquid phase |
title_sort |
The role of nonelectrostatic solvation to chemical reactions in liquid phase |
author |
Pliego Jr.,Josefredo R. |
author_facet |
Pliego Jr.,Josefredo R. |
author_role |
author |
dc.contributor.author.fl_str_mv |
Pliego Jr.,Josefredo R. |
dc.subject.por.fl_str_mv |
solvent effect continuum model reaction kinetics |
topic |
solvent effect continuum model reaction kinetics |
description |
The relative importance of cavity formation and dispersion-repulsion contributions to the activation free energy of chemical reactions in liquid phase is discussed, taken as example the reaction of one and two H2O molecules with CCl2 in aqueous solution. The solvent effect on these systems was investigated by free energy perturbation in previous publications. In the present report, were used the Pierotti scaled particle theory and the Claverie-Pierotti method to compute the free energy of cavity formation, while the dispersion-repulsion contribution was determined by the Floris and Tomasi method. We have found that the cavity term is the most important nonelectrostatic contribution of the solvent to the activation free energy, while the dispersion-repulsion contribution accounts for 25% to 35% of that term. In addition, we have observed that the direct Pierotti formula is more accurate than the Claverie-Pierotti method for the present system. |
publishDate |
2005 |
dc.date.none.fl_str_mv |
2005-04-01 |
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=S0103-50532005000200016 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532005000200016 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.1590/S0103-50532005000200016 |
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.16 n.2 2005 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 |
_version_ |
1750318166162014208 |