Theoretical study of molecular and electronic structures of 5(1) knot systems: two-layered ONIOM calculations

Detalhes bibliográficos
Autor(a) principal: Souza, Aguinaldo R. de [UNESP]
Data de Publicação: 2015
Outros Autores: Morgon, Nelson H.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UNESP
Texto Completo: http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532015000501028&lng=en&nrm=iso&tlng=en
http://hdl.handle.net/11449/129441
Resumo: In this study we examine the electronic and molecular structures of the [5(1) knot center dot center dot center dot(PF6)(10)](+) pentafoil knot system and report calculated interaction energies that result from halides (X = F, Cl, Br, and I) localized at the center of the [5(1) knot center dot center dot center dot(PF6)(9)]X molecular structure. The equilibrium geometries were fully optimized at the ONIOM(M06/6-31G(2d,p):PM6) level of theory, starting from an initial geometry for the pentafoil knot obtained from experimental X-ray data. The molecular systems were divided into two layers, for which the M06/6-31G(2d, p) level of theory was used to describe the high layer ([C4H6](5)X-structure) and the PM6 semiempirical method was employed for the low layer. The calculated electronic energies show that the interaction between the fluorine anion and the pentafoil knot produces the most stable structure, whereas an unfavorable interaction is observed for iodide due to the diffuse character of its electronic cloud. Using basis set superposition error (BSSE) correction techniques, the observed values of the interaction are -0.201 hartrees for the fluoride ion and -0.100 hartrees for iodide.
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spelling Theoretical study of molecular and electronic structures of 5(1) knot systems: two-layered ONIOM calculationsElectronic and molecular structuresPentafoil knotONIOMIn this study we examine the electronic and molecular structures of the [5(1) knot center dot center dot center dot(PF6)(10)](+) pentafoil knot system and report calculated interaction energies that result from halides (X = F, Cl, Br, and I) localized at the center of the [5(1) knot center dot center dot center dot(PF6)(9)]X molecular structure. The equilibrium geometries were fully optimized at the ONIOM(M06/6-31G(2d,p):PM6) level of theory, starting from an initial geometry for the pentafoil knot obtained from experimental X-ray data. The molecular systems were divided into two layers, for which the M06/6-31G(2d, p) level of theory was used to describe the high layer ([C4H6](5)X-structure) and the PM6 semiempirical method was employed for the low layer. The calculated electronic energies show that the interaction between the fluorine anion and the pentafoil knot produces the most stable structure, whereas an unfavorable interaction is observed for iodide due to the diffuse character of its electronic cloud. Using basis set superposition error (BSSE) correction techniques, the observed values of the interaction are -0.201 hartrees for the fluoride ion and -0.100 hartrees for iodide.Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)Univ Estadual Paulista, Fac Ciencias Bauru, Dept Quim, BR-17030360 Bauru, SP, BrazilUniv Estadual Campinas, Inst Quim, BR-13083970 Campinas, SP, BrazilUniv Estadual Paulista, Fac Ciencias Bauru, Dept Quim, BR-17030360 Bauru, SP, BrazilSoc Brasileira QuimicaUniversidade Estadual Paulista (Unesp)Universidade Estadual de Campinas (UNICAMP)Souza, Aguinaldo R. de [UNESP]Morgon, Nelson H.2015-10-21T21:06:25Z2015-10-21T21:06:25Z2015-05-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article1028-1033application/pdfhttp://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532015000501028&lng=en&nrm=iso&tlng=enJournal Of The Brazilian Chemical Society, v. 26, n. 5, p. 1028-1033, 2015.0103-5053http://hdl.handle.net/11449/12944110.5935/0103-5053.20150068S0103-50532015000501028WOS:000355840300023S0103-50532015000501028.pdfWeb of Sciencereponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengJournal Of The Brazilian Chemical Society1.4440,357info:eu-repo/semantics/openAccess2024-04-29T18:16:46Zoai:repositorio.unesp.br:11449/129441Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T15:05:14.006686Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false
dc.title.none.fl_str_mv Theoretical study of molecular and electronic structures of 5(1) knot systems: two-layered ONIOM calculations
title Theoretical study of molecular and electronic structures of 5(1) knot systems: two-layered ONIOM calculations
spellingShingle Theoretical study of molecular and electronic structures of 5(1) knot systems: two-layered ONIOM calculations
Souza, Aguinaldo R. de [UNESP]
Electronic and molecular structures
Pentafoil knot
ONIOM
title_short Theoretical study of molecular and electronic structures of 5(1) knot systems: two-layered ONIOM calculations
title_full Theoretical study of molecular and electronic structures of 5(1) knot systems: two-layered ONIOM calculations
title_fullStr Theoretical study of molecular and electronic structures of 5(1) knot systems: two-layered ONIOM calculations
title_full_unstemmed Theoretical study of molecular and electronic structures of 5(1) knot systems: two-layered ONIOM calculations
title_sort Theoretical study of molecular and electronic structures of 5(1) knot systems: two-layered ONIOM calculations
author Souza, Aguinaldo R. de [UNESP]
author_facet Souza, Aguinaldo R. de [UNESP]
Morgon, Nelson H.
author_role author
author2 Morgon, Nelson H.
author2_role author
dc.contributor.none.fl_str_mv Universidade Estadual Paulista (Unesp)
Universidade Estadual de Campinas (UNICAMP)
dc.contributor.author.fl_str_mv Souza, Aguinaldo R. de [UNESP]
Morgon, Nelson H.
dc.subject.por.fl_str_mv Electronic and molecular structures
Pentafoil knot
ONIOM
topic Electronic and molecular structures
Pentafoil knot
ONIOM
description In this study we examine the electronic and molecular structures of the [5(1) knot center dot center dot center dot(PF6)(10)](+) pentafoil knot system and report calculated interaction energies that result from halides (X = F, Cl, Br, and I) localized at the center of the [5(1) knot center dot center dot center dot(PF6)(9)]X molecular structure. The equilibrium geometries were fully optimized at the ONIOM(M06/6-31G(2d,p):PM6) level of theory, starting from an initial geometry for the pentafoil knot obtained from experimental X-ray data. The molecular systems were divided into two layers, for which the M06/6-31G(2d, p) level of theory was used to describe the high layer ([C4H6](5)X-structure) and the PM6 semiempirical method was employed for the low layer. The calculated electronic energies show that the interaction between the fluorine anion and the pentafoil knot produces the most stable structure, whereas an unfavorable interaction is observed for iodide due to the diffuse character of its electronic cloud. Using basis set superposition error (BSSE) correction techniques, the observed values of the interaction are -0.201 hartrees for the fluoride ion and -0.100 hartrees for iodide.
publishDate 2015
dc.date.none.fl_str_mv 2015-10-21T21:06:25Z
2015-10-21T21:06:25Z
2015-05-01
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.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532015000501028&lng=en&nrm=iso&tlng=en
Journal Of The Brazilian Chemical Society, v. 26, n. 5, p. 1028-1033, 2015.
0103-5053
http://hdl.handle.net/11449/129441
10.5935/0103-5053.20150068
S0103-50532015000501028
WOS:000355840300023
S0103-50532015000501028.pdf
url http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532015000501028&lng=en&nrm=iso&tlng=en
http://hdl.handle.net/11449/129441
identifier_str_mv Journal Of The Brazilian Chemical Society, v. 26, n. 5, p. 1028-1033, 2015.
0103-5053
10.5935/0103-5053.20150068
S0103-50532015000501028
WOS:000355840300023
S0103-50532015000501028.pdf
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Journal Of The Brazilian Chemical Society
1.444
0,357
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 1028-1033
application/pdf
dc.publisher.none.fl_str_mv Soc Brasileira Quimica
publisher.none.fl_str_mv Soc Brasileira Quimica
dc.source.none.fl_str_mv Web of Science
reponame:Repositório Institucional da UNESP
instname:Universidade Estadual Paulista (UNESP)
instacron:UNESP
instname_str Universidade Estadual Paulista (UNESP)
instacron_str UNESP
institution UNESP
reponame_str Repositório Institucional da UNESP
collection Repositório Institucional da UNESP
repository.name.fl_str_mv Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)
repository.mail.fl_str_mv
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