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First heterobimetallic AgI–CoIII coordination compound with both bridging and terminal –NO2 coordination modes: Synthesis, characterization, structural and computational studies of (PPh3)2AgI– (μ-κ2O,O′:κN-NO2)–COIII(DMGH)2(κN-NO2)

Kia, R ; Sharif University of Technology | 2018

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  1. Type of Document: Article
  2. DOI: 10.1107/S2053229618009257
  3. Publisher: Wiley-Blackwell , 2018
  4. Abstract:
  5. An unusual heterobimetallic bis(triphenylphosphane)(NO2)AgI–CoIII(dimethyl-glyoximate)(NO2) coordination compound with both bridging and terminal –NO2 (nitro) coordination modes has been isolated and characterized from the reaction of [CoCl(DMGH)2(PPh3)] (DMGH2 is dimethylglyoxime or N,N′-di-hydroxybutane-2,3-diimine) with excess AgNO2. In the title compound, namely bis(dimethylglyoximato-1κ2O,O′)(μ-nitro-1κN:2κ2O,O′)(nitro-1κN)bis(triphenyl-phosphane-2κP)cobalt(III)silver(I), [AgCo(C4H7N2O2)2(NO2)2(C18H15P)2], one of the ambidentate –NO2 ligands, in a bridging mode, chelates the AgI atom in an isobidentate κ2O,O′-manner and its N atom is coordinated to the CoIII atom. The other –NO2 ligand is terminally κN-coordinated to the CoIII atom. The structure has been fully characterized by X-ray crystallography and spectroscopic methods. Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) have been used to study the ground-state electronic structure and elucidate the origin of the electronic transitions, respectively. © 2018 International Union of Crystallography
  6. Keywords:
  7. Computational chemistry ; Crystal structure ; Dimethylglyoxime ; Heterobimetallic coordination compound ; TD-DFT ; Atoms ; Computation theory ; Density functional theory ; Electronic structure ; Ground state ; Ligands ; Nitrogen oxides ; Silver compounds ; Spectroscopic analysis ; Stereochemistry ; X ray crystallography ; Computational studies ; Coordination compounds ; Electronic transition ; Ground state electronic structure ; Linkage isomerism ; Time dependent density functional theory ; Cobalt compounds
  8. Source: Acta Crystallographica Section C: Structural Chemistry ; Volume 74, Issue 8 , 2018 , Pages 882-888 ; 20532296 (ISSN)
  9. URL: http://scripts.iucr.org/cgi-bin/paper?S2053229618009257