The Source Function and the Nature of the Chemical Bond (Comunicazione a convegno)

Type

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

Label

• The Source Function and the Nature of the Chemical Bond (Comunicazione a convegno) (literal)

Anno

• 2006-01-01T00:00:00+01:00 (literal)

Alternative label

• Gatti C., Lasi D. (2006)
  The Source Function and the Nature of the Chemical Bond
  in VII Girona Seminar on the Nature of the Chemical Bond, Girona, Spain, 10-13 July , 2006
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Gatti C., Lasi D. (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#altreInformazioni

• book of Abstract, page 45 conferenza orale 40' su invito tenuta da Carlo Gatti, (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#note

• 40’ invited lecture, delivered by Gatti, C. (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#descrizioneSinteticaDelProdotto

• The SF and a number of previous exemplar applications is reviewed. We then present new results on the SF analysis for 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 for 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 bonding closely related to that provided by the localization/delocalization indices is afforded. The agreement persists even when the metal-metal bond bond is lacking and the internuclear metal-metal midpoint is taken as a reference point for evaluating the SF contributions. However, use of LS(BCP, r') along the bond path, unveils interesting differences as for how the charge density originates at the metal-metal midpoint when the system is metal-metal “bonded” or not. Most of the topological indices conventionally adopted to describe metal-metal bonds fail in reproducing the expected chemical trends for the set of investigated systems, with the adimensional |Vb|/Gb ratio and the ?2?b value being particularly inadequate. One major advantage of the SF is that it is directly applicable to electron density distributions derived from experiment. Recent progresses in deriving an ambiguity-free full population analysis from the SF are also mentioned. (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

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

Titolo

• The Source Function and the Nature of the Chemical Bond (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

• Parole chiave di "The Source Function and the Nature of the Chemical Bond" (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

• Parole chiave di "The Source Function and the Nature of the Chemical Bond" (Insieme di parole chiave)