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Source Function description of metal-metal bonding in d-block organometallic compounds (Articolo in rivista)

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Source Function description of metal-metal bonding in d-block organometallic compounds (Articolo in rivista) (literal)

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Gatti, C., Lasi D. (2007)
Source Function description of metal-metal bonding in d-block organometallic compounds
in Faraday discussions (Print); Royal Society of Chemistry, Cambridge (Regno Unito)
(literal)

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DISCUSSION 2. D. Asturiol, P Ayers, RFW Bader, N Bandeira, MA Blanco, B Braida, M Chapman, D Clary, R Coates J Contreras-Garcia, DL Cooper, F Cortes, S Dahaoui, F De Proft, M Devereux, H Disly, B Duke, F Feixas, CJF Solano, S Fias, PW Fowler, G Frenking, P Garcia, C Gatti, P Geerlings, M Gilbert, R Gillespie, H Gleeson, IV Glukhov, J Goodman, GG Pillai, J Haller, C Handley, S Harrison, RWA Havenith, T Hawkins, K Hazarika, J Hernandez-Trujillo, PC Hyberty, I Hillier, J Howard, DH Germa, P Jayapal, L Jonasson, L. Joubert, P Karadakov, M Kohout, V Kovalenko, C Lecomte General discussion, Faraday Discussion 2007, Faraday Discussion 2007, 135, 237-259 (literal)

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DISCUSSION 1. D. Asturiol, P Ayers, RFW Bader, N Bandeira, MA Blanco, B Braida, M Chapman, D Clary, R Coates J Contreras-Garcia, DL Cooper, F Cortes, S Dahaoui, F De Proft, M Devereux, H Disly, B Duke, F Feixas, CJF Solano, S Fias, PW Fowler, G Frenking, P Garcia, C Gatti, P Geerlings, M Gilbert, R Gillespie, H Gleeson, IV Glukhov, J Goodman, GG Pillai, J Haller, C Handley, S Harrison, RWA Havenith, T Hawkins, K Hazarika, J Hernandez-Trujillo, PC Hyberty, I Hillier, J Howard, DH Germa, P Jayapal, L Jonasson, L. Joubert, P Karadakov, M Kohout, V Kovalenko, C Lecomte General discussion, Faraday Discussion 2007, 135, 125-149. (literal)

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CNR-ISTM Istituto di Scienze e Tecnologie Molecolari, via Golgi 19, 20133 Milano, Italy. (literal)

Titolo

Source Function description of metal-metal bonding in d-block organometallic compounds (literal)

Abstract

The Source Function (SF) analysis is applied to a set of saturated [M2(CO)x, M = Mn, Fe, Co, Ni, x = 10, 9, 8, 7] and unsaturated [Co2(CO)x, x = 8-5] binuclear 3d metal carbonyls, and to the M2(formamidinate)4 (M = Nb, Mo, Tc, Ru, Rh, and Pd) binuclear 4d metal complexes, using ab initio electron densities. A description of the metal-metal (M-M) bonding closely related to that provided by the localization/delocalization indices is afforded. The agreement persists even when the M-M bond is lacking and the internuclear M-M midpoint is taken as a reference point for evaluating the SF contributions. However, use of the local form of the SF unveils interesting differences in how the charge density originates at the M-M midpoint when the system is metal-metal bonded or not. Most of the topological indices conventionally adopted to describe M-M bonds fail in reproducing the expected chemical trends for the set of investigated systems, with the adimensional |Vb|/Gb ratio and the lapalcian at the critical point value being particularly inadequate. (literal)

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