Seitsonen Ari P, Lingenfelder Magalí, Spillmann Hannes, Dmitriev Alexandre, Stepanow Sebastian, Lin Nian, Kern Klaus, Barth Johannes V
IMPMC, CNRS & Université Pierre et Marie Curie, 4 place Jussieu, case 115, F-75252 Paris, France.
J Am Chem Soc. 2006 May 3;128(17):5634-5. doi: 10.1021/ja060180y.
Carboxylate-bridged diiron units have been realized recently in two dimensions via metal-directed self-assembly of simple organic linkers. They represent notably a coupling motif stabilizing a series of nanoporous metal-organic coordination networks and are reminiscent of catalytically active sites in metalloproteins. To rationalize their atomic structure, chemical bonding, and electronic properties, we performed density functional theory calculations for exemplary Fe-terephthalate grids assembled on the Cu(100) surface. The obtained atomistic description and understanding is decisive for the considerate use of two-dimensional metal-organic coordination networks as templates, guest systems, or catalysts.
最近，通过简单有机连接体的金属导向自组装，在二维空间中实现了羧酸盐桥联的双铁单元。它们尤为体现了一种稳定一系列纳米多孔金属有机配位网络的耦合基序，使人联想到金属蛋白中的催化活性位点。为了阐明它们的原子结构、化学键和电子性质，我们对组装在Cu(100)表面的典型对苯二甲酸铁网格进行了密度泛函理论计算。所获得的原子描述和理解对于将二维金属有机配位网络作为模板、客体系统或催化剂的合理应用至关重要。
