Iron–iron interaction through an ethanedithiolate ligand: a magnetic and theoretical study
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- 作者：Costuas ; Karine ; Valenzuela ; Maria Luisa ; Vega ; Andres ; Moreno ; Yanko ; Peñ ; a ; Octavio ; et. al.
- 关键词：Magnetic properties ; Iron complexes ; Dithiolate complexes
- 刊名：Inorganica Chimica Acta
- 出版年：2002
- 出版时间：February 20, 2002
- 年：2002
- 卷：329
- 期：1
- 页码：129-134
- 全文大小：168 K
文摘
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.
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.