Beyond using the laplacian of the electron density at the bond critical point: chemical bond analysis using the local form of the source function (Abstract/Comunicazione in rivista)

Type

• Abstract/Comunicazione in rivista (Classe)
• Prodotto della ricerca (Classe)

Label

• Beyond using the laplacian of the electron density at the bond critical point: chemical bond analysis using the local form of the source function (Abstract/Comunicazione in rivista) (literal)

Anno

• 2005-01-01T00:00:00+01:00 (literal)

Alternative label

• Gatti, C.; Bertini, L.; Cargnoni, F. (2005)
  Beyond using the laplacian of the electron density at the bond critical point: chemical bond analysis using the local form of the source function
  
  (literal)

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• Gatti, C.; Bertini, L.; Cargnoni, F. (literal)

Pagina inizio

• C47 (literal)

Pagina fine

• C48 (literal)

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• Proceedings: Acta Cryst. A61, C47-C48 (2005) Conferenza orale (30') su invito tenuta da Carlo Gatti XX Congress of the IUCr (International Union of Crystallography), Florence 23-31 August 2005 (literal)

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• 61 (literal)

Rivista

• Acta crystallographica. Section A, Foundations of crystallography (Rivista)

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

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• 2 (literal)

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• The sign of the Laplacian of the density at the bond critical point, ?2?b, has been largely used for discriminating the closed-shell-like (?2?b>0) from the shared-shell-like (?2?b<0) interactions. This dichotomous bond classification has the merit of being simple, but it has also proved to be often inadequate. This is the case of bonding between heavy atoms missing the outermost regions of charge depletion and concentration in their atomic Laplacian distributions and/or the case of interactions having very low |?2?b|, a fact which makes the sign of ?2?b quite indeterminate and the use of ?2?b, as the only classification index, deceiving. Other quantities, based on the first and/or the second order density matrices, have in these cases been proposed as more suitable indices. However, both matrices are generally not directly amenable to experimental determination. Recently, it has been shown how the sign of ?2? at r' determines whether this point acts as a source or as a sink for ? at any other point r in a system, with the effectiveness as a source or as a sink being related to |?2?| and to the inverse of the distance between the two points, ?(r) = ?-(1/4?)?2?(r')|r-r'|-1·dr' = ? LS(r, r')·dr'. The profile of the local source function LS (r, rbcp) along the bond path is here used to unravel the different mechanisms by which covalent bonding between light or heavy atoms realizes in crystals. (literal)

Note

• Comunicazione (literal)

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

Titolo

• Beyond using the laplacian of the electron density at the bond critical point: chemical bond analysis using the local form of the source function (literal)

Prodotto di

• Istituto di scienze e tecnologie molecolari (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

• FAUSTO CARGNONI (Persona)
• CARLO EDOARDO GATTI (Persona)

Insieme di parole chiave

• Parole chiave di "Beyond using the laplacian of the electron density at the bond critical point: chemical bond analysis using the local form of the source function" (Insieme di parole chiave)

Incoming links:

Prodotto

• Istituto di scienze e tecnologie molecolari (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)
• FAUSTO CARGNONI (Persona)

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• Acta crystallographica. Section A, Foundations of crystallography (Rivista)

Insieme di parole chiave di

• Parole chiave di "Beyond using the laplacian of the electron density at the bond critical point: chemical bond analysis using the local form of the source function" (Insieme di parole chiave)