A Theoretical Study on the Reaction Pathways of the Solvent Free Reaction of Urea and Ortho-Phenylene Diamine

In the course of catalytic and solvent-free reactions, urea and ortho-phenylene diamine enter into a reaction and produce a highly important heterocyclic compound. Apart from the importance of the synthesized heterocyclic compound, it should be known which one of the reactants (urea or ortho-phenylene diamine) attacks as the nucleophile, and which one of them reacts as the electrophile. To clear off this subject considering urea molecule attacking the carbon centre of the benzene as the nucleophile, it will be then possible to develop several useful reactions based on the substitution process. Moreover, the results of such study could substitute the expensive isotopic labelling studies by employing the theoretical work. These calculations were performed at B3LYP/6-311++G(2d,2p) level.