Iron-iron interaction through an ethanedithiolate ligand: A magnetic and theoretical study

Karine Costuas, Maria Luisa Valenzuela, Andres Vega, Yanko Moreno, Octavio Pea, Evgenia Spodine, Jean Yves Saillard, Carlos Diaz

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

6 Citas (Scopus)

Resumen

The compound ([CpFe(dppe)]2[μ-SCH2CH2S-S,S′]) (PF6)2 ([1][PF6]2) has been synthesized and its magnetic properties have been investigated by susceptometer quantum interface device (SQUID) measurements in the temperature range 5-300 K. The d5-d5 12+ complex exhibits intramolecular antiferromagnetic behavior, with a magnetic coupling constant of -6.4 cm-1. Density functional theory (DFT) calculations on a model of 12+ (as well as on models of 1+ and 1) allow to determine its molecular structure and analyse its bonding and magnetic properties. The computed spin density exhibits significant localization on both the Fe and S centers. Replacing the heteroatoms of the bridging ligand by CH2 groups leads to a relocalization of the spin density on the metal atoms and favors ferromagnetic coupling.

Idioma originalInglés
Páginas (desde-hasta)129-134
Número de páginas6
PublicaciónInorganica Chimica Acta
Volumen329
N.º1
DOI
EstadoPublicada - 20 feb 2002

Áreas temáticas de ASJC Scopus

  • Química física y teórica
  • Química inorgánica
  • Química de los materiales

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