Topological properties of some PhSeX compounds

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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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Autor principal: Okulik, N.B
Otros Autores: Jubert, A.H, Castro, E.A
Formato: Capítulo de libro
Lenguaje:Inglés
Publicado: 2012
Acceso en línea:Registro en Scopus
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024 7 |2 cas  |a bromine, 7726-95-6; chloride, 16887-00-6; iodine, 7553-56-2; selenium, 7782-49-2; Halogens; Organoselenium Compounds; Phenols 
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100 1 |a Okulik, N.B. 
245 1 0 |a Topological properties of some PhSeX compounds 
260 |c 2012 
270 1 0 |m Okulik, N.B.; Universidad Nacional Del Chaco Austral, Cte. Fernández 755, 3700 Pcia. R. Sáenz Peña, Chaco, Argentina; email: nora@uncaus.edu.ar 
506 |2 openaire  |e Política editorial 
504 |a (1995) Compendium of Chemical Terminology, 67, p. 1361. , IUPAC 
504 |a Birkenbach, L., Kellermann, K., Über Pseudohalogene (I) (1925) Ber Dtsch Chem Ges, 58, pp. 786-794 
504 |a Holleman, F., Wiberg, N., Wiberg, E., (1995) Lehrbuch der Anorganischen Chemie, , 101st edn. de Gruyter, Berlin 
504 |a Tiecco, M., Electrophilic Selenium, Selenocylizations (2000) Top Curr Chem, 208, pp. 7-54 
504 |a Wirth, T., (2000) Organoselenium Chemistry: Modern Developments in Organic Synthesis, , Springer, Berlin 
504 |a Kubiniok, S., Du Mont, W.W., Pohl, S., Saak, W., The reagent diphenyldiselane/Iodine: No phenylselenenyl iodide but a charge transfer complex with cyclic moieties (1988) Angew Chem Int Edn, 27, pp. 431-433 
504 |a Barnes, N.A., Godfrey, S.M., Halton, R.T.A., Mushtaq, I., Parsons, S., Pritchard, R.G., Sadler, M., A comparison of the solid-state structures of a series of phenylseleno-halogen and pseudohalogen compounds, PhSeX (X=Cl, CN, SCN) (2007) Polyhedron, 26, pp. 1053-1060 
504 |a Barnes, N.A., Godfrey, S.M., Halton, R.T.A., Mushtaq, I., Pritchard, R.G., Sarwar, S., Reactions of Ph4Se4Br4 with tertiary phosphines. Structural isomerism within a series of R3PSe(Ph)Br compounds (2006) Dalton Trans, 12, pp. 1517-1523 
504 |a Klapotke, T.M., Krumm, B., Mayer, P., Chemistry of C 6F 5SeLi and C 6F 5SeCl: Precursors to new pentafluorophenylselenium(II) compounds (2004) Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences, 59 (5), pp. 547-553 
504 |a Allen, F.H., Kennard, O., Watson, D.G., Brammer, L., Orpen, A.G., Taylor, R., Tables of bond lengths determined by X-ray and neutron diffraction. Part 1. Bond lengths in organic compounds (1987) J Chem Soc Perkin Trans, 2, pp. S1-S19 
504 |a Akers, C., Peterson, S.W., Willett, R.D., A refinement of the crystal structure of KSCN (1968) Acta Crystallogr B, 24, pp. 1125-1126 
504 |a Okulik, N., Jubert, A.H., Castro, E.A., Theoretical study of new pseudohalogen CS2N3 and some related compounds (2002) J Mol Struct THEOCHEM, 589-590, pp. 79-87 
504 |a Okulik, N.B., Jubert, A., Castro, E., Bonding in some covalent derivatives of the 1,2,3,4-thiatriazole-5- thiolate anion. A topological study (2006) J Mol Struct THEOCHEM, 770, pp. 13-22 
504 |a Hohenberg, P., Kohn, W., Inhomogeneous electron gas (1964) Phys Rev, 136, pp. 864-B871 
504 |a Kohn, W., Sham, L.J., Self-consistent equations including exchange and correlation effects (1965) Phys Rev, 140, pp. A1133-A1138 
504 |a Parr, R.G., Yang, W., (1989) Density Functional Theory of Atoms and Molecules, , Oxford University Press, Oxford 
504 |a Becke, A.D., Density-functional thermochemistry. III. The role of exact exchange (1993) J Chem Phys, 98, pp. 5648-5652 
504 |a Lee, C., Yang, W., Parr, R.G., Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density (1988) Phys Rev B, 37, pp. 785-789 
504 |a Cambridge Crystallographic Data Center, 12, Union Road, Cambridge CB2 1EZ, U.K; Clark, T., Chandrasekhar, J., Spitznagel, G.W., Pvr, S., Efficient diffuse function-augmented basis sets for anion calculations. III. The 3-21+Gbasis set for first-row elements, Li-F (1983) J Comput Chem, 4, pp. 294-301 
504 |a Curtiss, L.A., McGrath, M.P., Blandeau, J.P., Davis, N.E., Binning Jr., R.C., Radom, L., Extension of Gaussian-2 theory to molecules containing third-row atoms Ga-Kr (1995) J Chem Phys, 103, pp. 6104-6113 
504 |a Frisch, M.J., (2003) Gaussian 03, Revision C.02, , Gaussian Inc, Wallingford, C.T 
504 |a Biegler-König, F.W., Bader, R.F.W., Tang, T.H., Calculation of the average properties of atoms in molecules II (1982) J Comput Chem, 3, pp. 317-328 
504 |a Gans, J., Shalloway, D., Qmol: A program for molecular visualization on Windows based PCs (2001) J Mol Graph Model, 19, pp. 557-559 
504 |a Bader, R.F.W., (1990) Atoms in Molecules. A Quantum Theory, , Oxford University Press, Oxford 
520 3 |a 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.  |l eng 
593 |a Universidad Nacional Del Chaco Austral, Cte. Fernández 755, 3700 Pcia. R. Sáenz Peña, Chaco, Argentina 
593 |a CEQUINOR, Dpto. de Química, Facultad de Ciencias Exactas 47 y 115 y Facultad de Ingeniería 1 y 47, 1900 Buenos Aires, Argentina 
593 |a INIFTA, Dpto. de Química, Facultad de Ciencias Exactas, 1900 Buenos Aires, Argentina 
690 1 0 |a DFT 
690 1 0 |a PHSEX 
690 1 0 |a PSEUDOHALOGEN 
690 1 0 |a SELENIUM 
690 1 0 |a TOPOLOGICAL STUDY 
690 1 0 |a BROMINE 
690 1 0 |a CHLORIDE 
690 1 0 |a IODINE 
690 1 0 |a PHENYL GROUP 
690 1 0 |a SELENIUM 
690 1 0 |a ARTICLE 
690 1 0 |a CHEMICAL BOND 
690 1 0 |a CHEMICAL STRUCTURE 
690 1 0 |a GEOMETRY 
690 1 0 |a PRIORITY JOURNAL 
690 1 0 |a SOLID STATE 
690 1 0 |a THEORETICAL STUDY 
690 1 0 |a HALOGENS 
690 1 0 |a MODELS, THEORETICAL 
690 1 0 |a MOLECULAR STRUCTURE 
690 1 0 |a ORGANOSELENIUM COMPOUNDS 
690 1 0 |a PHENOLS 
700 1 |a Jubert, A.H. 
700 1 |a Castro, E.A. 
773 0 |d 2012  |g v. 18  |h pp. 913-920  |k n. 3  |p J. Mol. Model.  |x 16102940  |t Journal of Molecular Modeling 
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