New Series of Triply Bridged Dinuclear Cu(II) Compounds: Synthesis, Crystal Structure, Magnetic Properties, and Theoretical Study

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• 作者：Nanthawat Wannarit ; Khatcharin Siriwong ; Narongsak Chaichit ; Sujittra Youngme ; Ramon Costa ; Ib茅rio de P. R. Moreira ; Francesc Illas
• 刊名：Inorganic Chemistry
• 出版年：2011
• 出版时间：November 7, 2011
• 年：2011
• 卷：50
• 期：21
• 页码：10648-10659
• 全文大小：1094K
• 年卷期：v.50,no.21(November 7, 2011)
• ISSN：1520-510X

文摘

Five new triply bridged dinuclear Cu(II) compounds have been synthesized, and their magnetic properties have been measured and characterized. The magnetic coupling constants (J) of these compounds plus a previously structurally characterized compound of the same type have been derived by appropriate fitting of the experimentally measured molar susceptibility variation with the temperature. Two of the compounds are ferromagnetically coupled, and three are antiferromagnetically coupled with J values in the [+150, 鈭?0] cm^鈥? range. The validity of the structural aggregate Addison鈥檚 parameter as a qualitative magneto-structural correlation is confirmed. The origin of the magnetic interactions and the magnitude of the magnetic coupling have been analyzed by means of density functional theory-based calculations using a variety of state of the art exchange-correlation potentials. It is shown that the long-range separated LC-蠅PBE provides the overall best agreement with experiment for this family as well as for a set of previously reported hetero triply bridged dinuclear Cu(II) compounds, especially for ferromagnetic systems.