Producción CyT
Artículo
Autoría
OKULIK, NORA BEATRIZ
;
Jubert, Alicia Haydee
;
Castro, Eduardo Alberto
Fecha
2012
Editorial y Lugar de Edición
SPRINGER
Revista
JOURNAL OF MOLECULAR MODELING - (Print),
vol. 18
(pp. 913-920)
SPRINGER
Resumen
Información suministrada por el agente en
SIGEVA
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...
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.
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Palabras Clave
DFTTOPOLOGICAL STUDYSELENIUMPSEUDOHALOGENPHSEX
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