Novel synthetic approach, spectroscopic characterization and theoretical studies on global and local reactive properties of a bibenzimidazolyl derivative

1,7′-Dimethyl-2′-propyl-1H,3′H-[2,5′]bibenzoimidazolyl was synthesized by acylation/dehydration condensation sequence of 3-methylbenzene-1,2-diamine with m-tolyl derivative in the presence of dibutyltin dilaurate (DBTDL) as catalyst. The computational investigations of global and local reactive properties based on the density functional theory (DFT) and time dependent density functional theory (TD-DFT) calculations, and molecular dynamics.155