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Abstract:

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. © Springer-Verlag 2011.

Registro:

Documento: Artículo
Título:Topological properties of some PhSeX compounds
Autor:Okulik, N.B.; Jubert, A.H.; Castro, E.A.
Filiación:Universidad Nacional Del Chaco Austral, Cte. Fernández 755, 3700 Pcia. R. Sáenz Peña, Chaco, Argentina
CEQUINOR, Dpto. de Química, Facultad de Ciencias Exactas 47 y 115 y Facultad de Ingeniería 1 y 47, 1900 Buenos Aires, Argentina
INIFTA, Dpto. de Química, Facultad de Ciencias Exactas, 1900 Buenos Aires, Argentina
Palabras clave:DFT; PhSeX; Pseudohalogen; Selenium; Topological study; bromine; chloride; iodine; phenyl group; selenium; article; chemical bond; chemical structure; geometry; priority journal; solid state; theoretical study; Halogens; Models, Theoretical; Molecular Structure; Organoselenium Compounds; Phenols
Año:2012
Volumen:18
Número:3
Página de inicio:913
Página de fin:920
DOI: http://dx.doi.org/10.1007/s00894-011-1127-z
Título revista:Journal of Molecular Modeling
Título revista abreviado:J. Mol. Model.
ISSN:16102940
CODEN:JMMOF
CAS:bromine, 7726-95-6; chloride, 16887-00-6; iodine, 7553-56-2; selenium, 7782-49-2; Halogens; Organoselenium Compounds; Phenols
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_16102940_v18_n3_p913_Okulik

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Citas:

---------- APA ----------
Okulik, N.B., Jubert, A.H. & Castro, E.A. (2012) . Topological properties of some PhSeX compounds. Journal of Molecular Modeling, 18(3), 913-920.
http://dx.doi.org/10.1007/s00894-011-1127-z
---------- CHICAGO ----------
Okulik, N.B., Jubert, A.H., Castro, E.A. "Topological properties of some PhSeX compounds" . Journal of Molecular Modeling 18, no. 3 (2012) : 913-920.
http://dx.doi.org/10.1007/s00894-011-1127-z
---------- MLA ----------
Okulik, N.B., Jubert, A.H., Castro, E.A. "Topological properties of some PhSeX compounds" . Journal of Molecular Modeling, vol. 18, no. 3, 2012, pp. 913-920.
http://dx.doi.org/10.1007/s00894-011-1127-z
---------- VANCOUVER ----------
Okulik, N.B., Jubert, A.H., Castro, E.A. Topological properties of some PhSeX compounds. J. Mol. Model. 2012;18(3):913-920.
http://dx.doi.org/10.1007/s00894-011-1127-z