Effect of the organometallic fragment R = -CCHCo2(CO) 6 on the properties of M2{OOCR}4 clusters (M = Mo, Cu)

Víctor Calvo-Pérez, Andrés Vega, Evgenia Spodine

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

10 Citas (Scopus)


Three structures of novel cluster carboxylates of molybdenum(II) (1a-c) and copper(II) (2) with the OOC-CCHCo2(CO)6 ligand are presented. The solvent topology plays an important role in the formation of the crystal lattice of the molybdenum(II) cluster, which shows a pillared structure for 1, with stacked 1,4-xylene (1a,b) and toluene (1c). The nature of the cluster⋯solvent interaction has been investigated by means of B3LYP density functional theory calculations using double-ζ basis functions. These DFT calculations together with polarizable continuum media and effective fragment potentials allow us to explain the nature of the arene⋯Mo 2 arrangement (ca. 3.10 Å) found in the pillared cluster 1b. The copper(II) dimer 2 displays an unexpected weak intramolecular magnetic coupling for a copper tetracarboxylate, which can also be ascribed to the electronic nature of the ligand. The weak coupling within the copper(II) syn,syn-carboxylate cluster was investigated with DFT calculations. In the solvated species the copper(II) cluster 2 presents an oxo ligand at the axial positions, while the molybdenum(II) cluster 1 stacks between the aromatic ligands.

Idioma originalInglés
Páginas (desde-hasta)1953-1960
Número de páginas8
EstadoPublicada - 10 abr 2006

Áreas temáticas de ASJC Scopus

  • Química física y teórica
  • Química orgánica
  • Química inorgánica


Profundice en los temas de investigación de 'Effect of the organometallic fragment R = -CCHCo<sub>2</sub>(CO) <sub>6</sub> on the properties of M<sub>2</sub>{OOCR}<sub>4</sub> clusters (M = Mo, Cu)'. En conjunto forman una huella única.

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