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Structural, non-covalent interaction, and natural bond orbital studies on bromido-tricarbonyl rhenium(I) complexes bearing alkyl-substituted 1,4-diazabutadiene (DAB) ligands

Kia, R ; Sharif University of Technology | 2020

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  1. Type of Document: Article
  2. DOI: 10.3390/cryst10040267
  3. Publisher: MDPI AG , 2020
  4. Abstract:
  5. The synthesis, characterization, structural and computational studies of Re(I) tricarbonyl bromo complexes bearing alkyl-substituted 1,4-diazabutadiene ligands, [Re(CO)3(1,4-DAB)Br], where 1,4-DAB = N,N-bis(2,4-dimethylbenzene)-1,4-diazabutadiene,2,4-Me 2DAB (1); N,N-bis(2,4-dimethylbenzene)-2,3-dimethyl-1,4-diazabutadiene,2,4-Me 2DABMe (2); N,N-bis(2,4,6-trimethylbenzene)-1,4-diazabutadiene,2,4,6-Me 3DAB (3); and N,N-bis(2,6-diisopropylbenzene)-1,4-diazabutadiene,2,6-ipr 2DAB (4) are reported. The complexes were characterized by different spectroscopic methods such as FT-IR,1 H-NMR,13C-NMR, and elemental analyses and their solid-state structures were confirmed by X-ray diffraction. In each complex, the Re(I) centre shows a distorted octahedral shape with a facial geometry of carbonyl groups. The gas phase geometry of the complexes was identified by density functional theory. Interesting intermolecular n…π* interactions of complexes 1 and 3 were investigated by non-covalent interaction index (NCI), and natural bond orbital (NBO) analyses. The intramolecular n…σ*, σ…π*, π…σ* interactions were also studied in complexes 3 and 4. © 2020 by the authors. Licensee MDPI, Basel, Switzerland
  6. Keywords:
  7. Diazabutadiene ; NBO ; Non-covalent interactions ; Rhenium(I) tricarbonyl ; Diazabutadiene (DAB) Ligands ; Alkyl-Substituted ; X-ray diffraction ; Natural bond orbital (NBO) analyses
  8. Source: Crystals ; Volume 10, Issue 4 , April , 2020
  9. URL: https://www.mdpi.com/2073-4352/10/4/267