Schweitzer Benjamin, Daniel Chantal, Gourlaouen Christophe
Department of Chemistry, University of Strasbourg, 1 rue Blaise Pascal, Strasbourg, 67070, France.
J Mol Model. 2017 May;23(5):163. doi: 10.1007/s00894-017-3321-0. Epub 2017 Apr 19.
A topological analysis based on density functional electronic and spin densities of the bonding characteristics in a series of Fe, Ru, Os, Tc and Rh dimers and trimers bridged, respectively, by μ-1,8-naphthyridine (nap) and μ-2,2'-dipyridylamine (dpa) is presented. By this simple qualitative analysis, we were able to determine the electronic ground state and correlated bonding order for a number of complexes potentially involved in extended metal atom chains (EMAC). Furthermore, we showed in the Ru dimer that it was possible to control the spin state simply by changing the bonded counter-anion. Graphical Abstract Electron localization analysis of the bonding properties in [M(nap)Cl] and [M(dpa)(Cl] complexes.
本文基于密度泛函电子和自旋密度，对一系列分别由μ-1,8-萘啶（nap）和μ-2,2'-联吡啶胺（dpa）桥联的Fe、Ru、Os、Tc和Rh二聚体及三聚体的键合特性进行了拓扑分析。通过这种简单的定性分析，我们能够确定一些可能参与扩展金属原子链（EMAC）的配合物的电子基态和相关键级。此外，我们在Ru二聚体中表明，只需改变键合的抗衡阴离子就可以控制自旋态。图形摘要：[M(nap)Cl]和[M(dpa)(Cl]配合物键合性质的电子定位分析。
