Literature DB >> 28424928

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

Benjamin Schweitzer1, Chantal Daniel2, Christophe Gourlaouen1.   

Abstract

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 [M2(nap)4Cl2]2+ and [M3(dpa)4(Cl2] complexes.

Entities:  

Keywords:  Electronic structure; Metal-metal Bonding; Topological analysis; Transition metal dimers and trimers

Year:  2017        PMID： 28424928     DOI： 10.1007/s00894-017-3321-0

Source DB:  PubMed          Journal:  J Mol Model        ISSN： 0948-5023            Impact factor:   1.810


  13 in total

1.  Generalized Gradient Approximation Made Simple.

Authors: 
Journal:  Phys Rev Lett       Date:  1996-10-28       Impact factor: 9.161

2.  Optimized Slater-type basis sets for the elements 1-118.

Authors:  E Van Lenthe; E J Baerends
Journal:  J Comput Chem       Date:  2003-07-15       Impact factor: 3.376

3.  Manipulation of electronic structure via supporting ligands: a charge disproportionate model within the linear metal framework of asymmetric nickel string [Ni(7)(phdptrany)(4)Cl](PF(6)).

Authors:  Shao-An Hua; Gin-Chen Huang; Isiah Po-Chun Liu; Jau-Huei Kuo; Ching-Hong Jiang; Chien-Lan Chiu; Chen-Yu Yeh; Gene-Hsiang Lee; Shie-Ming Peng
Journal:  Chem Commun (Camb)       Date:  2010-06-04       Impact factor: 6.222

4.  Range-Separated Exchange Functionals with Slater-Type Functions.

Authors:  Michael Seth; Tom Ziegler
Journal:  J Chem Theory Comput       Date:  2012-02-28       Impact factor: 6.006

5.  Towards a low-spin configuration in extended metal atom chains. Theoretical study of trimetallic systems with 22 metal electrons.

Authors:  Zahra Tabookht; Coen de Graaf; Xavier López
Journal:  Dalton Trans       Date:  2011-10-31       Impact factor: 4.390

6.  Structure and magnetism of [M3](6/7+) metal chain complexes from density functional theory: analysis for copper and predictions for silver.

Authors:  M Bénard; J F Berry; F A Cotton; C Gaudin; X López; C A Murillo; M-M Rohmer
Journal:  Inorg Chem       Date:  2006-05-15       Impact factor: 5.165

7.  Energetic and topological analyses of the oxidation reaction between Mo(n) (n = 1, 2) and N2O.

Authors:  Maria Del Carmen Michelini; Nino Russo; Mohammad Esmaïl Alikhani; Bernard Silvi
Journal:  J Comput Chem       Date:  2005-09       Impact factor: 3.376

8.  Analysis of the magnetic coupling in M3(dpa)4Cl2 systems (M = Ni, Pd, Cu, Ag) by ab initio calculations.

Authors:  Zahra Tabookht; Xavier López; Coen de Graaf
Journal:  J Phys Chem A       Date:  2010-02-04       Impact factor: 2.781

9.  Cu-Pd-Cu and Cu-Pt-Cu linear frameworks: synthesis, magnetic properties, and theoretical analysis of two mixed-metal complexes of dipyridylamide (dpa), isostructural, and isoelectronic with [Cu3(dpa)4Cl2]+.

Authors:  Isiah Po-Chun Liu; Gene-Hsiang Lee; Shie-Ming Peng; Marc Bénard; Marie-Madeleine Rohmer
Journal:  Inorg Chem       Date:  2007-10-11       Impact factor: 5.165

10.  Extended metal-atom chains with an inert second row transition metal: [Ru5(mu5-tpda)4X2] (tpda2- = tripyridyldiamido dianion, X = Cl and NCS).

Authors:  Caixia Yin; Gin-Chen Huang; Ching-Kuo Kuo; Ming-Dung Fu; Hao-Cheng Lu; Jhih-Hong Ke; Kai-Neng Shih; Yi-Lin Huang; Gene-Hsiang Lee; Chen-Yu Yeh; Chun-hsien Chen; Shie-Ming Peng
Journal:  J Am Chem Soc       Date:  2008-07-10       Impact factor: 15.419
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