Ruiz Eliseo, Cauchy Thomas, Cano Joan, Costa Ruben, Tercero Javier, Alvarez Santiago
Departament de Química Inorgànica and Institut de Recerca de Química Teòrica i Computacional, Universitat de Barcelona, Diagonal 647, 08028 Barcelona, Spain.
J Am Chem Soc. 2008 Jun 11;130(23):7420-6. doi: 10.1021/ja800092s. Epub 2008 May 20.
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, Mn 10 and Mn 19, is characterized by means of a computational study based on density functional theory. All the exchange interactions in the recently reported Mn 19 complex with the highest known spin value of 83/2, and in its highly symmetric Mn 10 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 mu 2-alkoxo-mu 4-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 mu 2-alkoxo-mu 3-eta (1):eta (1):eta (1) azido bridging ligands with long Mn (III)-N distances due to a Jahn-Teller effect.
高自旋分子已被提议作为分子水平信息存储的候选者。通过基于密度泛函理论的计算研究，对两种复杂磁性分子体系Mn₁₀和Mn₁₉的电子结构进行了表征。在最近报道的具有已知最高自旋值83/2的Mn₁₉配合物及其高度对称的Mn₁₀母体化合物中，所有的交换相互作用都是铁磁性的。在这些配合物中，有两种铁磁耦合：第一种对应于通过双μ₂-烷氧基-μ₄-氧桥的Mn(II)-Mn(III)相互作用，其中Mn(II)阳离子的高配位数导致较长的Mn(II)-O键距，而第二种涉及通过μ₂-烷氧基-μ₃-η(1):η(1):η(1)叠氮桥联配体的Mn(III)-Mn(III)相互作用，由于 Jahn-Teller 效应，Mn(III)-N 距离较长。
