On the cis -> trans isomerization of the square-planar [Pt(Cl)(SnCl3)(PH3)2] compound: ab initio gas phase reaction mechanism and solvent effects using continuum models

Detalhes bibliográficos
Autor(a) principal: Rocha,Willian R.
Data de Publicação: 2000
Outros Autores: Almeida,Wagner B. de
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=S0103-50532000000200003
Resumo: The cis -> trans isomerization of the d8 square planar [Pt(Cl)(SnCl3)(PH3)2 ] compound was investigated at the MP4(SDQ)//MP2 level of theory. The optimized structures located on the gas-phase potential energy surface indicate that this reaction proceeds through a quasi-tetrahedral transition state. The influence of electronic effects of the ligands on the reaction mechanism was investigated with the Charge Decomposition Analysis (CDA) method, which gave support to understand the strong trans effect of the SnCl3 ligand. The solvent effect on the gas phase energy reaction was evaluated using the SCRF and IPCM continuum models. In both cases, an increase on the energy barrier for the process was observed and, the thermodynamical stability of the cis and trans isomers was changed upon solvation.
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spelling On the cis -> trans isomerization of the square-planar [Pt(Cl)(SnCl3)(PH3)2] compound: ab initio gas phase reaction mechanism and solvent effects using continuum modelsisomerizationsquare-planar [Pt(Cl)(SnCl3)(PH3)2 ]ab initiosolvent effectsThe cis -> trans isomerization of the d8 square planar [Pt(Cl)(SnCl3)(PH3)2 ] compound was investigated at the MP4(SDQ)//MP2 level of theory. The optimized structures located on the gas-phase potential energy surface indicate that this reaction proceeds through a quasi-tetrahedral transition state. The influence of electronic effects of the ligands on the reaction mechanism was investigated with the Charge Decomposition Analysis (CDA) method, which gave support to understand the strong trans effect of the SnCl3 ligand. The solvent effect on the gas phase energy reaction was evaluated using the SCRF and IPCM continuum models. In both cases, an increase on the energy barrier for the process was observed and, the thermodynamical stability of the cis and trans isomers was changed upon solvation.Sociedade Brasileira de Química2000-04-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532000000200003Journal of the Brazilian Chemical Society v.11 n.2 2000reponame:Journal of the Brazilian Chemical Society (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.1590/S0103-50532000000200003info:eu-repo/semantics/openAccessRocha,Willian R.Almeida,Wagner B. deeng2000-10-23T00:00:00Zoai:scielo:S0103-50532000000200003Revistahttp://jbcs.sbq.org.brONGhttps://old.scielo.br/oai/scielo-oai.php||office@jbcs.sbq.org.br1678-47900103-5053opendoar:2000-10-23T00:00Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ)false
dc.title.none.fl_str_mv On the cis -> trans isomerization of the square-planar [Pt(Cl)(SnCl3)(PH3)2] compound: ab initio gas phase reaction mechanism and solvent effects using continuum models
title On the cis -> trans isomerization of the square-planar [Pt(Cl)(SnCl3)(PH3)2] compound: ab initio gas phase reaction mechanism and solvent effects using continuum models
spellingShingle On the cis -> trans isomerization of the square-planar [Pt(Cl)(SnCl3)(PH3)2] compound: ab initio gas phase reaction mechanism and solvent effects using continuum models
Rocha,Willian R.
isomerization
square-planar [Pt(Cl)(SnCl3)(PH3)2 ]
ab initio
solvent effects
title_short On the cis -> trans isomerization of the square-planar [Pt(Cl)(SnCl3)(PH3)2] compound: ab initio gas phase reaction mechanism and solvent effects using continuum models
title_full On the cis -> trans isomerization of the square-planar [Pt(Cl)(SnCl3)(PH3)2] compound: ab initio gas phase reaction mechanism and solvent effects using continuum models
title_fullStr On the cis -> trans isomerization of the square-planar [Pt(Cl)(SnCl3)(PH3)2] compound: ab initio gas phase reaction mechanism and solvent effects using continuum models
title_full_unstemmed On the cis -> trans isomerization of the square-planar [Pt(Cl)(SnCl3)(PH3)2] compound: ab initio gas phase reaction mechanism and solvent effects using continuum models
title_sort On the cis -> trans isomerization of the square-planar [Pt(Cl)(SnCl3)(PH3)2] compound: ab initio gas phase reaction mechanism and solvent effects using continuum models
author Rocha,Willian R.
author_facet Rocha,Willian R.
Almeida,Wagner B. de
author_role author
author2 Almeida,Wagner B. de
author2_role author
dc.contributor.author.fl_str_mv Rocha,Willian R.
Almeida,Wagner B. de
dc.subject.por.fl_str_mv isomerization
square-planar [Pt(Cl)(SnCl3)(PH3)2 ]
ab initio
solvent effects
topic isomerization
square-planar [Pt(Cl)(SnCl3)(PH3)2 ]
ab initio
solvent effects
description The cis -> trans isomerization of the d8 square planar [Pt(Cl)(SnCl3)(PH3)2 ] compound was investigated at the MP4(SDQ)//MP2 level of theory. The optimized structures located on the gas-phase potential energy surface indicate that this reaction proceeds through a quasi-tetrahedral transition state. The influence of electronic effects of the ligands on the reaction mechanism was investigated with the Charge Decomposition Analysis (CDA) method, which gave support to understand the strong trans effect of the SnCl3 ligand. The solvent effect on the gas phase energy reaction was evaluated using the SCRF and IPCM continuum models. In both cases, an increase on the energy barrier for the process was observed and, the thermodynamical stability of the cis and trans isomers was changed upon solvation.
publishDate 2000
dc.date.none.fl_str_mv 2000-04-01
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=S0103-50532000000200003
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532000000200003
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.1590/S0103-50532000000200003
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.11 n.2 2000
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
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