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...
Guardado en:
Autores principales: | , , |
---|---|
Formato: | Articulo |
Lenguaje: | Inglés |
Publicado: |
2012
|
Materias: | |
Acceso en línea: | http://sedici.unlp.edu.ar/handle/10915/133051 |
Aporte de: |
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 |
_version_ |
1764820454719094784 |