Quantum -Chemical and Experimental Study of Synthesis a New Imine Ligand

Abstract

A novel imine ligand TBTM [N,N'-(2,3,5,6-tetramethyl-1,4-phenylene)bis (1-(thiophen-2-yl)methanimine)]  which has not been described in the literature Previously was synthesized by the condensation reaction of 2,3,5,6-tetramethylbenzene-1,4-diamine(TMBA)with thiophene-2-carbaldehyde (ThCA) then it was investigated using the density functional theory  (DFT/B3LYP(6-311++ G(2d))  by finding the optimal structures for reacting and resulting compounds and also the calculation of cohesion and reaction energies in addition to the thermodynamic properties of these compounds.The calculations of the characterized thermodynamic functions for this reaction showed that the reaction is endothermic and It is found that the molar ratio of reaction is 1: 2. The analyzing of MO's energies, especially the energies of HOMO and LUMO of the reacting and resulting compounds showed that the formation reaction of this compound is not spontaneously. It is necessary to use a catalyst (as heat or chemical catalysis...etc.) for occurrence the reaction.

Keywords: imine, DFT ,IR ,synthesis ,UV-visible ,structure.