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
- Institución
- Universidad Nacional de La Plata
- OAI Identificador
- oai:sedici.unlp.edu.ar:10915/133051
Ver los metadatos del registro completo
id |
SEDICI_050ccba2f5a98aa3549b4995c722acc7 |
---|---|
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:UNLP2025-09-29T11:32:02Zoai: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:13292025-09-29 11:32:03.222SEDICI (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 |
_version_ |
1844616200010596352 |
score |
13.070432 |