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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:http://digital.bl.fcen.uba.ar/collection/paper/document/paper_00207608_v119_n9_p_Bochicchio

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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