Imidazoline and benzimidazole derivatives are found in many biologically active compounds and they show biological activities in anti-ulcer, anti-tumor and anti-viral effects etc. Also, in organic synthesis, imidazoline units are also used as synthetic intermediates, chiral auxiliaries, chiral catalysts and ligands for asymmetric catalysis 1 . On the other hand, I2 has been used extensively as a synthetic reagent due to its inherent properties of low toxicity, elecrophilicity and easy handling. Accordingly, we reported Bronsted acid catalyzed oxidation of alcohols to aldehydes and ketones in the presence of DMSO, where the catalyst HI was generated in a redox process of N2H4 and I2 2 . We also reported the use of I2 for the deprotection of keto and aldoximes/imines and oxidation of alcohols to aldehydes and ketones in water 3,4 .Recently, a practical, inexpensive and green method for the synthesis of imidazolines and benzimidazoles in water using I2/ KI/K2CO3/H2O system under anaerobic conditions is also reported in the literature 1 . In this communication, we report a validation of this proposal by quantum mechanical calculations. The QSAR analyses of the final products are also presented here.