Source Function description of metal-metal bonding in d-block organometallic compounds (Comunicazione a convegno)

Type

• Prodotto della ricerca (Classe)
• Comunicazione a convegno (Classe)

Label

• Source Function description of metal-metal bonding in d-block organometallic compounds (Comunicazione a convegno) (literal)

Anno

• 2006-01-01T00:00:00+01:00 (literal)

Alternative label

• Gatti C, Lasi D. (2006)
  Source Function description of metal-metal bonding in d-block organometallic compounds
  in Faraday Discussion 135: Chemical Concepts from Quantum Mechanics, Manchester, UK, 4-6 September 2006
  (literal)

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• Gatti C, Lasi D. (literal)

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• published on Faraday Discussion 135, 55-78 (2007). Discussed on Faraday Discussion 135, 55-78 (2007) 125-149. Presentazione e discussione tenuta da Carlo Gatti (literal)

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• invited presentation and discussion held by Gatti, C. (literal)

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• Since its discovery the metal-metal (Me-Me) bond has challenged theory as for the detailed understanding of the nature of this bond in many transition metal molecular compounds. With the advent and the increasing acceptance of topological analyses of the chemical bond, it has become evident that many traditional bonding paradigms are no longer applicable in the case of Me-Me bonding . Application of the source function (SF) analysis to a number of first transition row saturated and unsaturated binuclear homoleptic metal carbonyls clearly show how peculiar is the Me-Me bonding interaction. At variance with the case of covalent bonds between second-row atoms and of both the C-O and the Me-ligand bonds in the investigated systems, the SF contributions at the Me-Me bcp are largely delocalized over the whole molecule, with SF contributions from the Me atoms being rather small and, in many cases, even negative, and with SF contributions from the carbonyl oxygen atoms playing the major role. SF contributions from the Me atoms increase in value and become positive with decreasing net positive charge on the Me atom and with increasing formal Me-Me bond order. Trends of SF contributions from Me atoms nicely parallel the corresponding trends of ?(Me-Me) delocalization indices (DI). Other proposed bond indices, like ?2?b, the bond degree, H b/?b [8], the ratio of the potential and the kinetic energy density (V( b /G b, all fail in reproducing the trends exhibited by the ?(Me-Me) DIs. (literal)

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• CNR-ISTM, via Golgi 19, 20133 Milano, Italy (literal)

Titolo

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

Abstract

• allegato (literal)

Prodotto di

• Institute of molecular science and technologies (ISTM) (Istituto)
• Nanoingegneria chimica ab-initio: struttura, legame e proprieta' di materiali di interesse tecnologico e dinamica di nanosistemi per il controllo della loro reattivita' chimica (PM.P07.002.003) (Modulo)

Autore CNR

• CARLO EDOARDO GATTI (Persona)

Insieme di parole chiave

• Keywords of "Source Function description of metal-metal bonding in d-block organometallic compounds" (Insieme di parole chiave)

Incoming links:

Prodotto

• Institute of molecular science and technologies (ISTM) (Istituto)
• Nanoingegneria chimica ab-initio: struttura, legame e proprieta' di materiali di interesse tecnologico e dinamica di nanosistemi per il controllo della loro reattivita' chimica (PM.P07.002.003) (Modulo)

Autore CNR di

• CARLO EDOARDO GATTI (Persona)

Insieme di parole chiave di

• Keywords of "Source Function description of metal-metal bonding in d-block organometallic compounds" (Insieme di parole chiave)