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

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 nonloc...

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Autores principales: Bochicchio, R.C., Lobayan, R.M., del Valle, C.P.
Formato: JOUR
Materias:
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
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00207608_v119_n9_p_Bochicchio
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_00207608_v119_n9_p_Bochicchio
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spelling todo:paper_00207608_v119_n9_p_Bochicchio2023-10-03T14:18:50Z 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 Bochicchio, R.C. Lobayan, R.M. del Valle, C.P. 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 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00207608_v119_n9_p_Bochicchio
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic 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
spellingShingle 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
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
topic_facet 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
description 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.
format JOUR
author Bochicchio, R.C.
Lobayan, R.M.
del Valle, C.P.
author_facet Bochicchio, R.C.
Lobayan, R.M.
del Valle, C.P.
author_sort Bochicchio, R.C.
title 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
title_short 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
title_full 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
title_fullStr 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
title_full_unstemmed 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
title_sort 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
url http://hdl.handle.net/20.500.12110/paper_00207608_v119_n9_p_Bochicchio
work_keys_str_mv AT bochicchiorc donoracceptorinteractionstransitionmetalcarbonylgroupligandtmco6qcomplexesacasestudyatcorrelatedlevelfromthetopologicaldensitypointofview
AT lobayanrm donoracceptorinteractionstransitionmetalcarbonylgroupligandtmco6qcomplexesacasestudyatcorrelatedlevelfromthetopologicaldensitypointofview
AT delvallecp donoracceptorinteractionstransitionmetalcarbonylgroupligandtmco6qcomplexesacasestudyatcorrelatedlevelfromthetopologicaldensitypointofview
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