Department of Physics and Research Center OPTIMAS, Kaiserslautern University of Technology, PO Box 3049, 67653 Kaiserslautern, Germany.
J Phys Chem A. 2011 Mar 17;115(10):1774-80. doi: 10.1021/jp107046r. Epub 2011 Feb 21.
We present a fully ab initio calculation, the synthesis and the characterization of the homodinuclear [Ni(2)(II)(L-N(4)Me(2))(emb)] complex, which can act as a prototypic, realistic substance for ultrafast laser-induced spin dynamics. The new compound, which has been synthesized and characterized, consists of two magnetic centers with different spin properties and different local symmetries (distorted octahedral versus distorted square-planar) and exhibits strong spin localization. We calculate the vibrational and electronic spectra of the compound and predict a local spin-flip scenario. The very existence and the properties of the compound represent an important step toward ultrafast experimental spin dynamics in ligand-stabilized multicenter compounds and paves the path toward laser-induced magnetic logic on a single molecule.
我们提出了一个完全从头算的方法，即同双核[Ni(2)(II)(L-N(4)Me(2))(emb)]配合物的合成和表征，它可以作为超快激光诱导自旋动力学的典型、现实物质。新合成并表征的化合物由两个具有不同自旋特性和不同局部对称性（扭曲八面体与扭曲四面体形）的磁心组成，并表现出强烈的自旋局域化。我们计算了化合物的振动和电子光谱，并预测了局部自旋翻转的情况。该化合物的存在和性质代表了朝着配体稳定的多中心化合物中的超快实验自旋动力学迈出的重要一步，并为单分子上的激光诱导磁逻辑铺平了道路。
