Topological properties of some PhSeX compounds

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 6-3...

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Autores principales: Okulik, Nora Beatriz, Jubert, Alicia Haydeé, Castro, Eduardo Alberto
Formato: Articulo
Lenguaje:Inglés
Publicado: 2012
Materias:
Química
Topological study
DFT
Pseudohalogen
Selenium
PhSeX
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/133051
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-133051
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Química
Topological study
DFT
Pseudohalogen
Selenium
PhSeX
spellingShingle Química
Topological study
DFT
Pseudohalogen
Selenium
PhSeX
Okulik, Nora Beatriz
Jubert, Alicia Haydeé
Castro, Eduardo Alberto
Topological properties of some PhSeX compounds
topic_facet Química
Topological study
DFT
Pseudohalogen
Selenium
PhSeX
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.
format Articulo
Articulo
author Okulik, Nora Beatriz
Jubert, Alicia Haydeé
Castro, Eduardo Alberto
author_facet Okulik, Nora Beatriz
Jubert, Alicia Haydeé
Castro, Eduardo Alberto
author_sort Okulik, Nora Beatriz
title Topological properties of some PhSeX compounds
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
publishDate 2012
url http://sedici.unlp.edu.ar/handle/10915/133051
work_keys_str_mv AT okuliknorabeatriz topologicalpropertiesofsomephsexcompounds
AT jubertaliciahaydee topologicalpropertiesofsomephsexcompounds
AT castroeduardoalberto topologicalpropertiesofsomephsexcompounds
bdutipo_str Repositorios
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