Intermolecular C-HMIDLINE HORIZONTAL ELLIPSISO and n -> pi* and short intramolecular sigma -> pi* interactions in the molybdenum(0) tetracarbonyl complex of a very twisted 14-membered tetraazaannulene macrocyclic ligand: structural and computational studies

摘要

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, Me(2)Ph(2)H(2)TAA, were carried out by X-ray crystallography and density functional and natural bond orbital (NBO) theories. The complex showed an interesting intermolecular C-HMIDLINE HORIZONTAL ELLIPSISO hydrogen bond which was supported by n -> pi* interaction, forming a one-dimensional extended chain along the b-axis. Interesting intramolecular C-HMIDLINE HORIZONTAL ELLIPSIS pi and very short sigma -> pi* (C-HMIDLINE HORIZONTAL ELLIPSISCO) interactions stabilized the twisted geometry of the coordinated ligand.