Density Functional Study of Tetraphenolate and Calix[4]arene Complexes of Early Transition Metals (Articolo in rivista)

Type

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

Label

• Density Functional Study of Tetraphenolate and Calix[4]arene Complexes of Early Transition Metals (Articolo in rivista) (literal)

Anno

• 2001-01-01T00:00:00+01:00 (literal)

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

• 10.1021/ic0004028 (literal)

Alternative label

• Simona Fantacci, Antonio Sgamellotti, Nazzareno Re, Carlo Floriani (2001)
  Density Functional Study of Tetraphenolate and Calix[4]arene Complexes of Early Transition Metals
  in Inorganic chemistry (Chichester, England)
  (literal)

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

• Simona Fantacci, Antonio Sgamellotti, Nazzareno Re, Carlo Floriani (literal)

Pagina inizio

• 1544 (literal)

Pagina fine

• 1549 (literal)

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

• http://pubs.acs.org/doi/abs/10.1021/ic0004028 (literal)

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

• 40 (literal)

Rivista

• Inorganic chemistry (Rivista)

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

• 6 (literal)

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

• 7 (literal)

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

• Simona Fantacci, Antonio Sgamellotti: Dipartimento di Chimica e Centro Studi CNR per il Calcolo Intensivo in Scienze Molecolari, Università degli Studi di Perugia, I-06123 Perugia, Italy Nazzareno Re: Facoltà di Farmacia, Università G. D'Annunzio, I-66100 Chieti, Italy Carlo Floriani: Institut de Chimie Minérale et Analitique, BCH, Université de Lausanne, CH-1015 Lausanne, Switzerland (literal)

Titolo

• Density Functional Study of Tetraphenolate and Calix[4]arene Complexes of Early Transition Metals (literal)

Abstract

• Density functional calculations have been performed on some calix[4]arenes complexes of early transition metals. Particular emphasis has been placed on the comparison of the main properties of these metal complexes with the analogous metal complexes based on four monodentate phenolate ligands to study the effect of the geometrical constraints imposed by the calixarenes framework on the electronic structure. The results show that the most stable geometry of titanium and molybdenum tetraphenolates is pseudotetrahedral (slightly flattened for molybdenum) and that the distortion to a square planar coordination requires, respectively, 52.0 and 21.5 kcal mol-1. However, a significant energy decrease is found when the four phenolate groups are bent in the same hemisphere, reproducing the calix[4]arene geometry. Such a coordination determines the energy decrease of the unoccupied metal d orbitals of ? and ? symmetry, which leads to an increase of the electron-accepting properties of these metal fragments. (literal)

Prodotto di

• Istituto di scienze e tecnologie molecolari (ISTM) (Istituto)

Autore CNR

• ANTONIO SGAMELLOTTI (Unità di personale esterno)
• SIMONA FANTACCI (Persona)

Incoming links:

Prodotto

• Istituto di scienze e tecnologie molecolari (ISTM) (Istituto)

Autore CNR di

• SIMONA FANTACCI (Persona)
• ANTONIO SGAMELLOTTI (Unità di personale esterno)

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

• Inorganic chemistry (Rivista)