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Intra-And intermolecular interactions in a series of chlorido-tricarbonyl-diazabutadienerhenium(I) complexes: Structural and theoretical studies

Kia, R ; Sharif University of Technology | 2020

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  1. Type of Document: Article
  2. DOI: 10.1107/S2052520620004333
  3. Publisher: International Union of Crystallography , 2020
  4. Abstract:
  5. A series of new chlorido-tri­carbonylrhenium(I) complexes bearing alkyl-substituted diazabutadiene (DAB) ligands, namely N,N′-bis­(2,4-di­methyl­benzene)-1,4-di­aza­butadiene (L1), N,N′-bis­(2,4-di­methyl­benzene)-2,3-di­methyl-1,4-di­aza­butadiene (L2), N,N′-bis­(2,4,6-tri­methyl­benzene)-2,3-di­methyl-1,4-di­aza­butadiene (L3) and N,N′-bis­(2,6-diiso­propyl­benzene)-1,4-di­azabutadiene (L4), were synthesized and investigated. The crystal structures have been fully characterized by X-ray diffraction and spectroscopic methods. Density functional theory, natural bond orbital and non-covalent interaction index methods have been used to study the optimized geometry in the gas phase and intra- and intermolecular interactions in the complexes, respectively. The most important studied interactions in these metal carbonyl complexes are n→π*n→σ*and π→π*. Among complexes 1-4, only 2 shows interesting intermolecular n→π*interactions due to lp(C≡O)⋯π*and lp(Cl)⋯π*(lp = lone pair) contacts. © 2020
  6. Keywords:
  7. Rhenium(I) tricarbonyl ; Benzene ; Butadiene ; Carbonylation ; Chemical bonds ; Density functional theory ; Spectroscopic analysis ; Synthesis (chemical) ; Intermolecular interactions ; Lone pair ; Metal carbonyl ; Natural bond orbital ; Non-covalent interaction ; Optimized geometries ; Spectroscopic method ; Theoretical study ; Complexation
  8. Source: Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials ; Volume 76 , May , 2020 , Pages 417-426
  9. URL: https://onlinelibrary.wiley.com/doi/abs/10.1107/S2052520620004333