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...
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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_16102940_v18_n3_p913_Okulik |
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todo:paper_16102940_v18_n3_p913_Okulik2023-10-03T16:27:53Z Topological properties of some PhSeX compounds Okulik, N.B. Jubert, A.H. Castro, E.A. 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 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_16102940_v18_n3_p913_Okulik |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
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 |
| spellingShingle |
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 Okulik, N.B. Jubert, A.H. Castro, E.A. Topological properties of some PhSeX compounds |
| topic_facet |
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 |
| 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. © Springer-Verlag 2011. |
| format |
JOUR |
| author |
Okulik, N.B. Jubert, A.H. Castro, E.A. |
| author_facet |
Okulik, N.B. Jubert, A.H. Castro, E.A. |
| author_sort |
Okulik, N.B. |
| 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 |
| url |
http://hdl.handle.net/20.500.12110/paper_16102940_v18_n3_p913_Okulik |
| work_keys_str_mv |
AT okuliknb topologicalpropertiesofsomephsexcompounds AT jubertah topologicalpropertiesofsomephsexcompounds AT castroea topologicalpropertiesofsomephsexcompounds |
| _version_ |
1807317932008538112 |