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Abstract:

The analysis of d 6 transition metal (TM)-ligand (L) interactions between one metallic atom and several carbonyl group ligands complexes [TM (CO) 6 ] q (q net ionic charge) for the transition metal isoelectronic series, TM = Ti, V, Cr, Mn, Fe is presented within the framework of the local and nonlocal topological analysis electron density point of view using its natural decomposition into pairing and unpairing contributions. The driving idea of this analysis is the relationship between the molecular orbital σ-, π-donation for the description of the rearrangement and the existence of complex binding interactions of two or four electron over three centers type, (2e-3c), (4e-3c). This study reveals the formation of (4e-3c) complex patterns for the CO-TM moieties which coexists with π-donation carried out by the TM. © 2018 Wiley Periodicals, Inc.

Registro:

Documento: Artículo
Título:Donor-acceptor interactions: Transition metal carbonyl group ligand [TM(CO) 6 ] q complexes. A case study at correlated level from the topological density point of view
Autor:Bochicchio, R.C.; Lobayan, R.M.; del Valle, C.P.
Filiación:Universidad de Buenos Aires, Facultad de Ciencias Exactas y Naturales, Departamento de Física, and CONICET, Universidad de Buenos Aires, Instituto de Física de Buenos Aires (IFIBA), Ciudad Universitaria, Buenos Aires, Argentina
Departamento de Fsica, Facultad de Ciencias Exactas, Naturales y Agrimensura, Universidad Nacional del Nordeste, Corrientes, Argentina
Institut de Sciences de la Terre and Département de Chimie Moléculaire, Université Grenoble Alpes, Grenoble, France
Palabras clave:back-donation; complex patterns of bonding; electronic density; electronic distribution; topology; Binding energy; Carbonylation; Complexation; Ligands; Metal analysis; Molecular orbitals; Topology; Transition metal compounds; Back donation; Complex pattern; Donor-acceptor interaction; Electronic density; Electronic distribution; Iso-electronic series; Natural decompositions; Topological analysis; Transition metals
Año:2019
Volumen:119
Número:9
DOI: http://dx.doi.org/10.1002/qua.25876
Título revista:International Journal of Quantum Chemistry
Título revista abreviado:Int J Quantum Chem
ISSN:00207608
CODEN:IJQCB
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v119_n9_p_Bochicchio

Referencias:

  • Jean, Y., (2005) Molecular Orbitals of Transition Metal Complexes, , Oxford University Press, New York
  • Miessler, G.L., Tarr, D.A., (2003) Inorganic Chemistry, , 3rd, ed.,, Prentice-Hall, New York
  • Braunschweig, H., Damme, A., Dewhurst, R.D., Vargas, A., (2013) Nature Chem., 5 (5), p. 115
  • Lobayan, R.M., Bochicchio, R.C., Pérez del Valle, C., (2016) Int. J. Quant. Chem., 116, p. 1851
  • Lupinetti, A.J., Strauss, S.H., Frenking, G., (2001) Progress in Inorganic Chemistry, 49, p. 1. , (Ed, K. D. Karlin, John Wiley & Sons, Inc., New York, p
  • Bistoni, G., Rampino, S., Scafuri, N., Ciancaleoni, G., Zuccaccia, D., Belpassi, L., Tarantelli, F., (2016) Chem. Sc., 7, p. 1174
  • Calderazzo, F., (2005) Encyclopedia of Inorganic Chemistry, I. , 2nd, ed., (Ed, R. Bruce King, John Wiley and Sons, Inc., Hoboken
  • Frenking, G., Leight, G.J., (2002) Modern Coordination Chemistry. The Legacy of Joseph Chatt, , (Eds., N. Winterton, The Royal Society of Chemistry, Cambridge
  • Uddin, J., Dapprich, S., Frenking, G., Yates, B.F., (1999) Organometallics, 18, p. 457
  • Tiana, D., Francisco, E., Blanco, M.A., Macchi, P., Sironi, A., Martn Pends, A., (2010) J. Chem. Theory & Comp., 6, p. 1064
  • Tiana, D., Francisco, E., Blanco, M.A., Macchi, P., Sironi, A., Martn Pends, A., (2011) Phys. Chem. Chem. Phys., 13, p. 5068
  • Davidson, E.R., Kunze, K.L., Machado, F.B.C., Chakravorty, S.J., (1993) Acc. Chem. Res., 26, p. 628
  • Dapprich, S., Frenking, G., (1995) J. Phys. Chem., 99, p. 9352
  • Frenking, G., Fröhlich, N., (2000) Chem. Rev., 100, p. 717. , and references
  • Parr, R.G., Yang, W., (1989) Density-Functional Theory of Atoms and Molecules, , Oxford University Press, New York
  • Piris, M., (2007) Adv. Chem. Phys., 134, p. 385
  • Helgaker, T., Jörgensen, P., Olsen, J., (2000) Molecular Electronic Structure Theory, , Wiley Ltd, Chitester
  • Bamzai, A.S., Deb, B.M., (1981) Rev. Mod. Phys., 53, p. 95
  • Boguslawski, K., Tecmer, P., Barcza, G., Legeza, Ö., Reiher, M., (2013) J. Chem. Theory & Comp., 9, p. 2959
  • Mottet, M., Tecmer, P., Boguslawski, K., Legeza, Ö., Reiher, M., (2014) Phys. Chem. Chem. Phys., 16, p. 8872
  • Duperrouzel, C., Tecmer, P., Boguslawski, K., Barcza, G., Legeza, Ö., Ayers, P.W., (2015) Chem. Phys. Lett., 621, p. 160
  • Zhao, Y., Boguslawski, K., Tecmer, P., Duperrouzel, C., Barcza, G., Legeza, Ö., Ayers, P.W., (2015) Theor. Chem. Acc., 134, p. 120
  • Shaik, S., Hiberty, P.C., (2008) A Chemist's Guide to Valence Bond Theory, , Wiley, New Jersey
  • Bader, R.F.W., (1994) Atoms in Molecules: A Quantum Theory, , Clarendon Press, Oxford
  • Popelier, P.L.A., (1999) Atoms in Molecules: An Introduction, , Pearson Educ, London
  • Matta, C.F., Boyd, R.J., (2007) The Quantum Theory of Atoms in Molecules. From Solid State to DNA and Drug Design, , Eds.,, Wiley-VCH, Weinheim
  • Frenking, G., Shaik, S., (2014) The Chemical Bond. Fundamental Aspects of Chemical Bonding, , Eds.,, Wiley-VCH Verlag, Wenheim
  • Lobayan, R.M., Bochicchio, R.C., (2014) J. Chem. Phys., 140, p. 174302. , and references
  • Lobayan, R.M., Bochicchio, R.C., Lain, L., Torre, A., (2007) J. Phys. Chem. A, 111, p. 3166
  • Coleman, A.J., Yukalov, V.I., (2000) Reduced Density Matrices: Coulson's Challenge, , Springer-Verlag, New York
  • Lobayan, R.M., Bochicchio, R.C., (2013) Chem. Phys. Lett., 154, p. 557
  • Lobayan, R.M., Bochicchio, R.C., Torre, A., Lain, L., (2009) J. Chem. Theor. & Comp., 5, p. 2030
  • Lobayan, R.M., Bochicchio, R.C., Torre, A., Lain, L., (2011) J. Chem. Theor. & Comp., 7, p. 979
  • Lobayan, R.M., Bochicchio, R.C., (2015) J. Phys. Chem. A, 119, p. 7000. , and references
  • Mayer, I., (1989) J. Mol. Struct. (THEOCHEM), 43, p. 186
  • Bochicchio, R.C., Lain, L., Torre, A., (2003) Chem. Phys. Lett., 375, p. 576. , and references
  • Lain, L., Torre, A., Bochicchio, R.C., (2004) J. Phys. Chem. A, 108, p. 4132. , and references
  • Macchi, P., A. Sironi, in The Quantum Theory of Atoms in Molecules (2007) From Solid State to DNA and Drug Design, , (Eds, C. F. Matta, R. J. Boyd, Wiley-VCH, Weinheim
  • Lobayan, R.M., Bochicchio, R.C., Lain, L., Torre, A., (2005) J. Chem. Phys., 123, p. 144116
  • Davidson, E.D., (1976) Reduced Density Matrices in Quantum Chemistry, , Academic, New York
  • Bochicchio, R.C., (1998) J. Mol. Struct. (THEOCHEM), 429, p. 229
  • Staroverov, V.N., Davidson, E.R., (2000) Chem. Phys. Lett., 330, p. 161
  • Alcoba, D.R., Bochicchio, R.C., Lain, L., Torre, A., (2010) J. Chem. Phys., 133, p. 144104
  • Bochicchio, R.C., (2017) Int. J. Quant. Chem., 117. , https://doi.org/10.1002/qua.25440
  • Bochicchio, R.C., (1991) J. Mol. Struct. (THEOCHEM), 228, p. 209. , and references
  • Lain, L., Torre, A., Bochicchio, R.C., Ponec, R., (2002) J. Math. Chem., 32, p. 241. , and references
  • Fradera, X., Austen, M.A., Bader, R.F.W., (1999) J. Phys. Chem. A, 103, p. 304
  • Green, J.C., Green, M.L.H., Perkin, G., (2012) Chem. Comm., 48, p. 11481
  • Schmidt, M.W., Baldridge, K.K., Boatz, J.A., Elbert, S.T., Gordon, M.S., Jensen, J.H., Koseki, N., Montgomery, J.A., (1993) J. Comput. Chem., 14, p. 1347
  • Medrano, J.A., Reale, H.F., (1985) J. Mol. Struct. (THEOCHEM), 121, p. 259
  • Biegler-König, F.W., Bader, R.F.W., Tang, T.H., (1982) J. Comput. Chem., 3, p. 317
  • Roy, R.S., (1968) J. Phys. B, 1, p. 320
  • Alcoba, D.R., Bochicchio, R.C., Lain, L., Torre, A., (2007) Chem. Phys. Lett., 442, p. 157
  • Frenking, G., Loschen, C., Krapp, A., Fau, S., Strauss, S., (2007) J. Comp. Chem., 28, p. 117
  • Ponec, R., Mayer, I., (1997) J. Phys. Chem. A, 101, p. 1738
  • Green, M.L.H., Parkin, G., (2016) Dalton Trans, 45, p. 18784
  • Silva Lpez, C., de Lera, A.R., (2011) Curr. Org. Chem., 15, p. 3576
  • Bochicchio, R.C., Ponec, R., Torre, A., Lain, L., (2001) Theor. Chem. Acc., 105, p. 292
  • A 2e-3c bond between atoms, exists if there is a vs(3,-1)cp of, between each pair of atoms involved in the three-center, sequence and a vs(3,+1)cp defined only by the atoms involved in the three center sequence (local rule). The integrated or nonlocal rule states that the existence of a, 2e-3c, bond between atoms, is when fractional covalent bond orders, appear between all possible pairs of atoms, and an appreciable, which defines its strength

Citas:

---------- APA ----------
Bochicchio, R.C., Lobayan, R.M. & del Valle, C.P. (2019) . Donor-acceptor interactions: Transition metal carbonyl group ligand [TM(CO) 6 ] q complexes. A case study at correlated level from the topological density point of view. International Journal of Quantum Chemistry, 119(9).
http://dx.doi.org/10.1002/qua.25876
---------- CHICAGO ----------
Bochicchio, R.C., Lobayan, R.M., del Valle, C.P. "Donor-acceptor interactions: Transition metal carbonyl group ligand [TM(CO) 6 ] q complexes. A case study at correlated level from the topological density point of view" . International Journal of Quantum Chemistry 119, no. 9 (2019).
http://dx.doi.org/10.1002/qua.25876
---------- MLA ----------
Bochicchio, R.C., Lobayan, R.M., del Valle, C.P. "Donor-acceptor interactions: Transition metal carbonyl group ligand [TM(CO) 6 ] q complexes. A case study at correlated level from the topological density point of view" . International Journal of Quantum Chemistry, vol. 119, no. 9, 2019.
http://dx.doi.org/10.1002/qua.25876
---------- VANCOUVER ----------
Bochicchio, R.C., Lobayan, R.M., del Valle, C.P. Donor-acceptor interactions: Transition metal carbonyl group ligand [TM(CO) 6 ] q complexes. A case study at correlated level from the topological density point of view. Int J Quantum Chem. 2019;119(9).
http://dx.doi.org/10.1002/qua.25876