Intramolecular dnamics of RSSR' Systems (R, R' = H, F, Cl, CH3,C2 H5): torsional potentials, energy levels, partition functions

Detalhes bibliográficos
Autor(a) principal: Aquilanti, Vincenzo
Data de Publicação: 2009
Outros Autores: Ragni, Mirco, Bitencourt, Ana Carla Peixoto, Maciel, Glauciete Sarmento, Prudente, Frederico Vasconcellos
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFBA
Texto Completo: http://www.repositorio.ufba.br/ri/handle/ri/13241
Resumo: Texto completo: acesso restrito. p. 3804-3813
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spelling Aquilanti, VincenzoRagni, MircoBitencourt, Ana Carla PeixotoMaciel, Glauciete SarmentoPrudente, Frederico VasconcellosAquilanti, VincenzoRagni, MircoBitencourt, Ana Carla PeixotoMaciel, Glauciete SarmentoPrudente, Frederico Vasconcellos2013-10-15T15:22:56Z20091089-5639http://www.repositorio.ufba.br/ri/handle/ri/13241v. 113, n. 16.Texto completo: acesso restrito. p. 3804-3813The equilibrium and cis and trans geometric structures of a series of disulfides RS−SR′ (HSSH, HSSF, HSSCl, HSSCH3, HSSC2H5, FSSF, ClSSCl, ClSSF, CH3SSCH3, C2H5SSC2H5) have been studied using both density functional theory (B3LYP/6-311++G(3df, 3pd)) and second-order Møller−Plesset perturbation theory (MP2(FU)/aug-cc-pVTZ). The effects of internal rotation on the structural parameters have been analyzed and the torsional potentials around the S−S bond have been compared with experimental and theoretical information, when available, as well as with the analogues of the peroxydic family. Torsional levels were calculated, and their distribution as a function of temperature was determined, obtaining partition functions. This information is of interest for statistical approaches to equilibrium properties and to rates of processes in which torsional anharmonicity is relevant. It is also required for recent atmospheric modeling studies and also for prototypical chiral separation experiments, in view of a possible dynamic mechanism for chirality exchange by molecular collisions. In general, barriers for such processes are higher than for the corresponding peroxides, and accordingly, rates for chirality change are estimated to be consistently smaller.Submitted by Suelen Reis (suziy.ellen@gmail.com) on 2013-10-14T12:05:59Z No. of bitstreams: 1 jp8094215.pdf: 724334 bytes, checksum: 99638aa397cd7349254787211ab6eca5 (MD5)Approved for entry into archive by Rodrigo Meirelles(rodrigomei@ufba.br) on 2013-10-15T15:22:56Z (GMT) No. of bitstreams: 1 jp8094215.pdf: 724334 bytes, checksum: 99638aa397cd7349254787211ab6eca5 (MD5)Made available in DSpace on 2013-10-15T15:22:56Z (GMT). No. of bitstreams: 1 jp8094215.pdf: 724334 bytes, checksum: 99638aa397cd7349254787211ab6eca5 (MD5) Previous issue date: 2009http://dx.doi.org/10.1021/jp8094215reponame:Repositório Institucional da UFBAinstname:Universidade Federal da Bahia (UFBA)instacron:UFBAIntramolecular dnamics of RSSR' Systems (R, R' = H, F, Cl, CH3,C2 H5): torsional potentials, energy levels, partition functionsJournal of Physical Chemistry Ainfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article10000-01-01enginfo:eu-repo/semantics/openAccessORIGINALjp8094215.pdfjp8094215.pdfapplication/pdf724334https://repositorio.ufba.br/bitstream/ri/13241/1/jp8094215.pdf99638aa397cd7349254787211ab6eca5MD51LICENSElicense.txtlicense.txttext/plain1365https://repositorio.ufba.br/bitstream/ri/13241/2/license.txt5371a150bdc863f78dcf39281543bd86MD52TEXTjp8094215.pdf.txtjp8094215.pdf.txtExtracted texttext/plain48259https://repositorio.ufba.br/bitstream/ri/13241/3/jp8094215.pdf.txt303789a11114cf4ebaa58b65b7e6708cMD53ri/132412022-07-05 14:03:48.653oai:repositorio.ufba.br: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Repositório InstitucionalPUBhttp://192.188.11.11:8080/oai/requestopendoar:19322022-07-05T17:03:48Repositório Institucional da UFBA - Universidade Federal da Bahia (UFBA)false
dc.title.pt_BR.fl_str_mv Intramolecular dnamics of RSSR' Systems (R, R' = H, F, Cl, CH3,C2 H5): torsional potentials, energy levels, partition functions
dc.title.alternative.pt_BR.fl_str_mv Journal of Physical Chemistry A
title Intramolecular dnamics of RSSR' Systems (R, R' = H, F, Cl, CH3,C2 H5): torsional potentials, energy levels, partition functions
spellingShingle Intramolecular dnamics of RSSR' Systems (R, R' = H, F, Cl, CH3,C2 H5): torsional potentials, energy levels, partition functions
Aquilanti, Vincenzo
title_short Intramolecular dnamics of RSSR' Systems (R, R' = H, F, Cl, CH3,C2 H5): torsional potentials, energy levels, partition functions
title_full Intramolecular dnamics of RSSR' Systems (R, R' = H, F, Cl, CH3,C2 H5): torsional potentials, energy levels, partition functions
title_fullStr Intramolecular dnamics of RSSR' Systems (R, R' = H, F, Cl, CH3,C2 H5): torsional potentials, energy levels, partition functions
title_full_unstemmed Intramolecular dnamics of RSSR' Systems (R, R' = H, F, Cl, CH3,C2 H5): torsional potentials, energy levels, partition functions
title_sort Intramolecular dnamics of RSSR' Systems (R, R' = H, F, Cl, CH3,C2 H5): torsional potentials, energy levels, partition functions
author Aquilanti, Vincenzo
author_facet Aquilanti, Vincenzo
Ragni, Mirco
Bitencourt, Ana Carla Peixoto
Maciel, Glauciete Sarmento
Prudente, Frederico Vasconcellos
author_role author
author2 Ragni, Mirco
Bitencourt, Ana Carla Peixoto
Maciel, Glauciete Sarmento
Prudente, Frederico Vasconcellos
author2_role author
author
author
author
dc.contributor.author.fl_str_mv Aquilanti, Vincenzo
Ragni, Mirco
Bitencourt, Ana Carla Peixoto
Maciel, Glauciete Sarmento
Prudente, Frederico Vasconcellos
Aquilanti, Vincenzo
Ragni, Mirco
Bitencourt, Ana Carla Peixoto
Maciel, Glauciete Sarmento
Prudente, Frederico Vasconcellos
description Texto completo: acesso restrito. p. 3804-3813
publishDate 2009
dc.date.issued.fl_str_mv 2009
dc.date.accessioned.fl_str_mv 2013-10-15T15:22:56Z
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 http://www.repositorio.ufba.br/ri/handle/ri/13241
dc.identifier.issn.none.fl_str_mv 1089-5639
dc.identifier.number.pt_BR.fl_str_mv v. 113, n. 16.
identifier_str_mv 1089-5639
v. 113, n. 16.
url http://www.repositorio.ufba.br/ri/handle/ri/13241
dc.language.iso.fl_str_mv eng
language eng
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
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dc.source.pt_BR.fl_str_mv http://dx.doi.org/10.1021/jp8094215
dc.source.none.fl_str_mv reponame:Repositório Institucional da UFBA
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