Author(s): ZahiraHaddadi1,HaceneMeghezzi1, RachedineKaoua2and BellaraNedjar-Kolli2*
The reaction mechanism in the synthesis of diazepines by the action of aliphatic diamines on the pyrone ring, which presents very important pharmacological properties, has beeninvestigated using PM3 and DFT methods. The geometries for reactants, intermediates, transition states and products were completely optimized. All the transition states were verified by the vibrationnal analysis and the intrinsic reaction coordinate calculations. The reactivity of aliphatic diamines on DHA is done by using DFT-based reactivity descriptors. To identify the reactional and selectivity sites of these compounds towards electrophilic and nucleophilic attacks, various global reactivities and Fukui functions (FF) were used to probe the local reactivity and site selectivity. The dual descriptorskf?, kS?and multiphilickw?, give an aiding hand. The reaction of obtaining the diazepines is done according to two ways and two paths of synthesis. The results are in favour of way 1 and path 1 of synthesis.