1,3-Dimethylimidazoline-2-thione (or 2-selenone) and its derivatives: in silico mechanistic insight on chalcogen-X2 (X=Cl, Br, I) bonding.

Insight on the chalcogen-X2 bonding for the 1,3-dimethylimidazoline-2-thione is pursued in this Thesis work. Different structures can be drawn and were experimentally found which show different stability depending on the chalcogen, which acts as a donor, and the halogen (acceptor) that are involved in the formation of the adduct. More information can be inferred from optimisation and scan of the potential energy surface (PES) along selected dihedral angles and bonds, such as the bonding mechanism, the most stable adduct and the possibility of the conversion of one species into another.