A combined NMR/DFT study on the ion pair structure of [((PR2R2)-R-1)Au(eta(2)-3-hexyne)]BF4 complexes (Articolo in rivista)

Type

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

Label

• A combined NMR/DFT study on the ion pair structure of [((PR2R2)-R-1)Au(eta(2)-3-hexyne)]BF4 complexes (Articolo in rivista) (literal)

Anno

• 2013-01-01T00:00:00+01:00 (literal)

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

• 10.1039/c2dt32260a (literal)

Alternative label

• Ciancaleoni, Gianluca; Belpassi, Leonardo; Tarantelli, Francesco; Zuccaccia, Daniele; Macchioni, Alceo (2013)
  A combined NMR/DFT study on the ion pair structure of [((PR2R2)-R-1)Au(eta(2)-3-hexyne)]BF4 complexes
  in Dalton transactions (2003. Print)
  (literal)

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

• Ciancaleoni, Gianluca; Belpassi, Leonardo; Tarantelli, Francesco; Zuccaccia, Daniele; Macchioni, Alceo (literal)

Pagina inizio

• 4122 (literal)

Pagina fine

• 4131 (literal)

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

• 42 (literal)

Rivista

• Dalton transactions (Rivista)

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

• 10 (literal)

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

• 12 (literal)

Note

• ISI Web of Science (WOS) (literal)

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

• Consiglio Nazionale delle Ricerche (CNR); University of Perugia; University of Udine (literal)

Titolo

• A combined NMR/DFT study on the ion pair structure of [((PR2R2)-R-1)Au(eta(2)-3-hexyne)]BF4 complexes (literal)

Abstract

• The interionic structure of four gold(I) pi-alkyne ion pairs, with general formula [((PR2R2)-R-1)Au(eta(2)-3-hexyne)]BF4 (R-1 = R-2 = Bu-t, 1a; R-1 = Bu-t, R-2 = o-diphenyl, 2a; R-1 = R-2 = 2,4,6-trimethoxyphenyl, 3a; R-1 = R-2 = 2,4-di-tert-butylphenoxy, 4a), was studied by F-19, H-1-HOESY NMR spectroscopy. In all the cases the anion locates mainly close to the alkyne, but the degree of specificity of location strongly depends on the P-ligand and it is high for ion pairs bearing poorly electron donating (PR2R2)-R-1 ligands (particularly, 4a) and low for ion pairs with strongly electron donating (PR2R2)-R-1 ones (such as 3a). This result is rationalized through relativistic DFT calculations, showing that the electronic properties of the P-ligand finely tune the charge accumulation on the alkyne and, consequently, its ability of attracting the anion. (literal)

Prodotto di

• Metodi quantomeccanici per sistemi contenenti atomi pesanti (PM.P07.003.003) (Modulo)
• Istituto di scienze e tecnologie molecolari (ISTM) (Istituto)

Autore CNR

• LEONARDO BELPASSI (Persona)
• GIANLUCA CIANCALEONI (Persona)

Incoming links:

Prodotto

• Istituto di scienze e tecnologie molecolari (ISTM) (Istituto)
• Metodi quantomeccanici per sistemi contenenti atomi pesanti (PM.P07.003.003) (Modulo)

Autore CNR di

• GIANLUCA CIANCALEONI (Persona)
• LEONARDO BELPASSI (Persona)

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

• Dalton transactions (Rivista)