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

Abstract

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.