Theoretical Study of the Reaction of some Amino Alkyl Bromides with Hydrosulfite Ion in Acidic and Basic Media

(Received 13/ 4 / 2011 ; Accepted 6 / 6 / 2011 ) ABSTRACT Thermodynamic parameters of amino alkyl bromide with hydrogen sulfite ion have been investigated using computational methods in both acidic and basic medium. A semi-empirical method AM1 are performed to investigate the mechanism and factors affecting on the reaction route in both medium. The results led to the estimation of heat of formation and steric energy for reacting amines, transition states, intermediates and products. Our investigations have shown that the reaction process is affected by electronic factors and steric crowding. It is clarified that these factors play important role in the stability of the intermediates and is consistent with the previously proposed mechanism. Keyword: Theoretical study of the reaction, Semi-empirical method AM1, Amino alkyl bromide. ــ تابكرم ضعب لعافتل ةيرظن ةسارد تيتيربكلا نويأ عم ينيملأا ليكللأا ديمورب يدعاقلاو يضماحلا نيطسولاب ينيجورديهلا