Density functional theory study of the binding capability of tris(pyrazol-1-yl)methane toward Cu(I) and Ag(I) cations (Articolo in rivista)

Type

• Prodotto della ricerca (Classe)
• Articolo in rivista (Classe)

Label

• Density functional theory study of the binding capability of tris(pyrazol-1-yl)methane toward Cu(I) and Ag(I) cations (Articolo in rivista) (literal)

Anno

• 2008-01-01T00:00:00+01:00 (literal)

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

• 10.1021/jp801902c (literal)

Alternative label

• Casarin, M.; Forrer, D.; Garau, F.; Pandolfo, L.; Pettinari, C.; Vittadini, A. (2008)
  Density functional theory study of the binding capability of tris(pyrazol-1-yl)methane toward Cu(I) and Ag(I) cations
  in The journal of physical chemistry. A
  (literal)

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

• Casarin, M.; Forrer, D.; Garau, F.; Pandolfo, L.; Pettinari, C.; Vittadini, A. (literal)

Pagina inizio

• 6723 (literal)

Pagina fine

• 6731 (literal)

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

• 112 (literal)

Rivista

• ?The ?journal of physical chemistry. A (Rivista)

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

• 29 (literal)

Note

• ISI Web of Science (WOS) (literal)

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

• [Casarin, Maurizio; Forrer, Daniel; Garau, Federica; Pandolfo, Luciano] Univ Padua, Dipartimento Sci Chim, I-35131 Padua, Italy. [Pettinari, Claudio] Univ Camerino, Dipartimento Sci Chim, I-62032 Camerino, Italy. [Casarin, Maurizio; Vittadini, Andrea] CNR, Ist Sci Mol, I-35131 Padua, Italy. [Casarin, Maurizio; Forrer, Daniel; Pandolfo, Luciano; Vittadini, Andrea] Consorzio Interuniv Sci & Tecnol Mat, I-50121 Florence, Italy. (literal)

Titolo

• Density functional theory study of the binding capability of tris(pyrazol-1-yl)methane toward Cu(I) and Ag(I) cations (literal)

Abstract

• Density functional theory (DFT) has been used to look into the electronic structure of [M(tpm)](+) molecular ion conformers (M = Cu, Ag; tpm = tris(pyrazol-1-yl)methane) and to study the energetics of their interconversion. Theoretical data pertaining to the free tpm state the intrinsic instability of its kappa(3)-like conformation, thus indicating that, even though frequently observed, the kappa(3)-tripodal coordinative mode is unlikely to be directly achieved through the interaction of M(I) with the kappa(3)-like tpm conformer. It is also found that the energy barrier for the kappa(2)-[M(tpm)](+) -> kappa(3)-[M(tpm)](+) conversion is negligible. As far as the bonding scheme is concerned, the tpm -> M(I) donation, both sigma and pi in character, is the main source of the M(I)-tpm bonding, whereas back-donation from completely occupied M(I) d orbitals into tpm-based pi* levels plays a negligible role. (literal)

Prodotto di

• Istituto di scienze e tecnologie molecolari (ISTM) (Istituto)
• Modeling computazionale di sistemi complessi costituiti da molecole interagenti con superfici e nanosistemi (PM.P07.006.001) (Modulo)

Autore CNR

• ANDREA VITTADINI (Unità di personale interno)
• DANIEL FORRER (Unità di personale interno)

Insieme di parole chiave

• Parole chiave di "Density functional theory study of the binding capability of tris(pyrazol-1-yl)methane toward Cu(I) and Ag(I) cations" (Insieme di parole chiave)

Incoming links:

Prodotto

• Istituto di scienze e tecnologie molecolari (ISTM) (Istituto)
• Modeling computazionale di sistemi complessi costituiti da molecole interagenti con superfici e nanosistemi (PM.P07.006.001) (Modulo)

Autore CNR di

• ANDREA VITTADINI (Unità di personale interno)
• DANIEL FORRER (Unità di personale interno)

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

• ?The ?journal of physical chemistry. A (Rivista)

Insieme di parole chiave di

• Parole chiave di "Density functional theory study of the binding capability of tris(pyrazol-1-yl)methane toward Cu(I) and Ag(I) cations" (Insieme di parole chiave)