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

Costuas, K; Valenzuela, ML; Vega A.; Moreno Y.; Peña O.; Spodine, E.; Saillard, JY; Díaz, C.

Abstract

The compound ([CpFe(dppe)]2[?-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. © 2001 Elsevier Science B.V. All rights reserved.

Más información

Título según WOS: Iron-iron interaction through an ethanedithiolate ligand: a magnetic and theoretical study
Título según SCOPUS: Iron-iron interaction through an ethanedithiolate ligand: A magnetic and theoretical study
Título de la Revista: INORGANICA CHIMICA ACTA
Volumen: 329
Número: 1
Editorial: ELSEVIER SCIENCE SA
Fecha de publicación: 2002
Página de inicio: 129
Página final: 134
Idioma: English
URL: http://linkinghub.elsevier.com/retrieve/pii/S0020169301007344
DOI:

10.1016/S0020-1693(01)00734-4

Notas: ISI, SCOPUS