Magnetic Structure of the Large-Spin Mn10 and Mn19 Complexes: A Theoretical Complement to an Experimental Milestone

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• 作者：Eliseo Ruiz ; Thomas Cauchy ; Joan Cano ; Ruben Costa ; Javier Tercero ; Santiago Alvarez
• 刊名：Journal of the American Chemical Society
• 出版年：2008
• 出版时间：June 11, 2008
• 年：2008
• 卷：130
• 期：23
• 页码：7420 - 7426
• 全文大小：861K
• 年卷期：v.130,no.23(June 11, 2008)
• ISSN：1520-5126

文摘

High-spin molecules have been proposed as candidates for the storage of information at the molecular level. The electronic structure of two complex magnetic molecular systems, Mn₁₀ and Mn₁₉, is characterized by means of a computational study based on density functional theory. All the exchange interactions in the recently reported Mn₁₉ complex with the highest known spin value of 83/2, and in its highly symmetric Mn₁₀ parent compound, are ferromagnetic. In these complexes, there are two kinds of ferromagnetic coupling: the first one corresponds to Mn^II−Mn^III interactions through a double μ₂-alkoxo-μ₄-oxo bridge where the high coordination number of the Mn^II cations results in long Mn^II−O bond distances, while the second one involves Mn^III−Mn^III interactions through μ₂-alkoxo-μ₃-η¹:η¹:η¹ azido bridging ligands with long Mn^III−N distances due to a Jahn−Teller effect.