Metal-metal bonding in 1st, 2nd and 3rd row transition metal complexes: a topological analysis

被引：2

作者：

Schweitzer, Benjamin ^{[1
]}

Daniel, Chantal ^{[1
]}

Gourlaouen, Christophe ^{[1
]}

机构：

[1] Univ Strasbourg, Dept Chem, 1 Rue Blaise Pascal, F-67070 Strasbourg, France

来源：

JOURNAL OF MOLECULAR MODELING | 2017年 / 23卷 / 05期

关键词：

Metal-metal Bonding; Transition metal dimers and trimers; Topological analysis; Electronic structure; CHAIN COMPLEXES; ATOM CHAINS; PD; SYSTEMS; NI; MO; CU;

D O I：

10.1007/s00894-017-3321-0

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

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 mu-1,8-naphthyridine (nap) and mu-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.

引用

页数：5

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