Bonding in tetrahedral Cu43-X)4L 4 Copper(I) clusters: A DFT investigation

Andrés Vega, Jean Yves Saillard

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

112 Citas (Scopus)

Resumen

DFT calculations on Cu43-X)4L 4 (X = H, CH3, CCH, F, Cl, Br, I; L = NH3, PH3) indicate that, regardless of its nature, X- acts essentially as a two-electron σ-type ligand and that the covalent part of the Cu⋯Cu bonding depends mainly upon the a1 component of the orbital interaction between the L4Cu44+ and X44- fragments. The first excited state corresponds to the occupation of a Cu⋯Cu bonding LUMO of a1 symmetry, which is of dominant Cu(4s/4p) character when X- is an electronegative ligand, such as a halide. Consequently, this excited state is computed to exhibit Cu⋯Cu distances shorter than those in the ground state, in agreement with the luminescence properties of this type of compound.

Idioma originalInglés
Páginas (desde-hasta)4012-4018
Número de páginas7
PublicaciónInorganic Chemistry
Volumen43
N.º13
DOI
EstadoPublicada - 15 jun 2004

Áreas temáticas de ASJC Scopus

  • Química física y teórica
  • Química inorgánica

Huella

Profundice en los temas de investigación de 'Bonding in tetrahedral Cu<sub>4</sub>(μ<sub>3</sub>-X)<sub>4</sub>L <sub>4</sub> Copper(I) clusters: A DFT investigation'. En conjunto forman una huella única.

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