Topological properties of some PhSeX compounds

Autores
Okulik, Nora Beatriz; Jubert, Alicia Haydeé; Castro, Eduardo Alberto
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A theoretical study on the series of compounds “PhSeX”, where Ph=phenyl, Se=selenium and X=Cl, Br, I, CN or SCN, is reported and compared with previously reported experimental data. The molecular geometry for these PhSeX compounds was studied at the DFT/B3LYP level of calculation by means of the 6-311G(d,p) basis set. The equilibrium structures of the molecules were dependent on the method employed to compare the known solid structures. A topological study of the calculated PhSeX species, based on the AIM theory, was carried out to gain a deeper insight into the bonding nature and to find an explanation for the structural diversity exhibited by these PhSeX compounds. The results reported herein illustrate the subtle differences in the solid-state structures of PhSeX compounds.
Facultad de Ciencias Exactas
Centro de Química Inorgánica
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
Materia
Química
Topological study
DFT
Pseudohalogen
Selenium
PhSeX
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by/4.0/
Repositorio
SEDICI (UNLP)
Institución
Universidad Nacional de La Plata
OAI Identificador
oai:sedici.unlp.edu.ar:10915/133051
Acceder
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oai_identifier_str oai:sedici.unlp.edu.ar:10915/133051
network_acronym_str SEDICI
repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling Topological properties of some PhSeX compoundsOkulik, Nora BeatrizJubert, Alicia HaydeéCastro, Eduardo AlbertoQuímicaTopological studyDFTPseudohalogenSeleniumPhSeXA theoretical study on the series of compounds “PhSeX”, where Ph=phenyl, Se=selenium and X=Cl, Br, I, CN or SCN, is reported and compared with previously reported experimental data. The molecular geometry for these PhSeX compounds was studied at the DFT/B3LYP level of calculation by means of the 6-311G(d,p) basis set. The equilibrium structures of the molecules were dependent on the method employed to compare the known solid structures. A topological study of the calculated PhSeX species, based on the AIM theory, was carried out to gain a deeper insight into the bonding nature and to find an explanation for the structural diversity exhibited by these PhSeX compounds. The results reported herein illustrate the subtle differences in the solid-state structures of PhSeX compounds.Facultad de Ciencias ExactasCentro de Química InorgánicaInstituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas2012-03info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf913-920http://sedici.unlp.edu.ar/handle/10915/133051enginfo:eu-repo/semantics/altIdentifier/issn/0948-5023info:eu-repo/semantics/altIdentifier/issn/1610-2940info:eu-repo/semantics/altIdentifier/doi/10.1007/s00894-011-1127-zinfo:eu-repo/semantics/altIdentifier/pmid/21625897info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by/4.0/Creative Commons Attribution 4.0 International (CC BY 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-10-22T17:12:57Zoai:sedici.unlp.edu.ar:10915/133051Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-10-22 17:12:57.533SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv Topological properties of some PhSeX compounds
title Topological properties of some PhSeX compounds
spellingShingle Topological properties of some PhSeX compounds
Okulik, Nora Beatriz
Química
Topological study
DFT
Pseudohalogen
Selenium
PhSeX
title_short Topological properties of some PhSeX compounds
title_full Topological properties of some PhSeX compounds
title_fullStr Topological properties of some PhSeX compounds
title_full_unstemmed Topological properties of some PhSeX compounds
title_sort Topological properties of some PhSeX compounds
dc.creator.none.fl_str_mv Okulik, Nora Beatriz
Jubert, Alicia Haydeé
Castro, Eduardo Alberto
author Okulik, Nora Beatriz
author_facet Okulik, Nora Beatriz
Jubert, Alicia Haydeé
Castro, Eduardo Alberto
author_role author
author2 Jubert, Alicia Haydeé
Castro, Eduardo Alberto
author2_role author
author
dc.subject.none.fl_str_mv Química
Topological study
DFT
Pseudohalogen
Selenium
PhSeX
topic Química
Topological study
DFT
Pseudohalogen
Selenium
PhSeX
dc.description.none.fl_txt_mv A theoretical study on the series of compounds “PhSeX”, where Ph=phenyl, Se=selenium and X=Cl, Br, I, CN or SCN, is reported and compared with previously reported experimental data. The molecular geometry for these PhSeX compounds was studied at the DFT/B3LYP level of calculation by means of the 6-311G(d,p) basis set. The equilibrium structures of the molecules were dependent on the method employed to compare the known solid structures. A topological study of the calculated PhSeX species, based on the AIM theory, was carried out to gain a deeper insight into the bonding nature and to find an explanation for the structural diversity exhibited by these PhSeX compounds. The results reported herein illustrate the subtle differences in the solid-state structures of PhSeX compounds.
Facultad de Ciencias Exactas
Centro de Química Inorgánica
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
description A theoretical study on the series of compounds “PhSeX”, where Ph=phenyl, Se=selenium and X=Cl, Br, I, CN or SCN, is reported and compared with previously reported experimental data. The molecular geometry for these PhSeX compounds was studied at the DFT/B3LYP level of calculation by means of the 6-311G(d,p) basis set. The equilibrium structures of the molecules were dependent on the method employed to compare the known solid structures. A topological study of the calculated PhSeX species, based on the AIM theory, was carried out to gain a deeper insight into the bonding nature and to find an explanation for the structural diversity exhibited by these PhSeX compounds. The results reported herein illustrate the subtle differences in the solid-state structures of PhSeX compounds.
publishDate 2012
dc.date.none.fl_str_mv 2012-03
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
Articulo
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://sedici.unlp.edu.ar/handle/10915/133051
url http://sedici.unlp.edu.ar/handle/10915/133051
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/issn/0948-5023
info:eu-repo/semantics/altIdentifier/issn/1610-2940
info:eu-repo/semantics/altIdentifier/doi/10.1007/s00894-011-1127-z
info:eu-repo/semantics/altIdentifier/pmid/21625897
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by/4.0/
Creative Commons Attribution 4.0 International (CC BY 4.0)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by/4.0/
Creative Commons Attribution 4.0 International (CC BY 4.0)
dc.format.none.fl_str_mv application/pdf
913-920
dc.source.none.fl_str_mv reponame:SEDICI (UNLP)
instname:Universidad Nacional de La Plata
instacron:UNLP
reponame_str SEDICI (UNLP)
collection SEDICI (UNLP)
instname_str Universidad Nacional de La Plata
instacron_str UNLP
institution UNLP
repository.name.fl_str_mv SEDICI (UNLP) - Universidad Nacional de La Plata
repository.mail.fl_str_mv alira@sedici.unlp.edu.ar
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