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Intermolecular C-H⋯O and n → π∗ and short intramolecular σ → π∗ interactions in the molybdenum(0) tetracarbonyl complex of a very twisted 14-membered tetraazaannulene macrocyclic ligand: Structural and computational studies

Kia, R ; Sharif University of Technology | 2019

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  1. Type of Document: Article
  2. DOI: 10.1039/c9ce01005j
  3. Publisher: Royal Society of Chemistry , 2019
  4. Abstract:
  5. The structural and computational studies of a new molybdenum tetracarbonyl complex of 5,14-dihydro-6,17-dimethyl-8,15-diphenyldibenzo[b,i]-[1,4,8,11]tetraazacyclotetradecine, a 14-membered tetraazaannulene macrocyclic ligand, Me2Ph2H2TAA, were carried out by X-ray crystallography and density functional and natural bond orbital (NBO) theories. The complex showed an interesting intermolecular C-H⋯O hydrogen bond which was supported by n → π∗ interaction, forming a one-dimensional extended chain along the b-axis. Interesting intramolecular C-H⋯π and very short σ → π∗ (C-H⋯CO) interactions stabilized the twisted geometry of the coordinated ligand. © 2019 The Royal Society of Chemistry 2019
  6. Keywords:
  7. Computation theory ; Density functional theory ; Hydrogen bonds ; Ligands ; Molybdenum compounds ; One dimensional ; Computational studies ; Coordinated ligands ; Density functionals ; Macro-cyclic ligands ; Natural bond orbital ; X ray crystallography
  8. Source: CrystEngComm ; Volume 21, Issue 35 , 2019 , Pages 5222-5226 ; 14668033 (ISSN)
  9. URL: https://pubs.rsc.org/en/content/articlelanding/2019/ce/c9ce01005j#!divAbstract