THEORETICAL STUDY OF THE REACTION BETWEEN TERT-BUTYL ISOCYANIDE AND DIALKYL ACETYLENE DICARBOXYLATE IN THE PRESENCE OF 1,3 DIMETHYL BARBITURIC ACID: INVESTIGATION OF THE REACTION MECHANISM

Alkyl isocyanides are used as the important mediate in the synthesis of wide range of compounds. Isocyanides undergo a formal cycloaddition reaction with conjugated electrophilic produced heterocyclic five-membered ring systems (furan). This study is undertaken to investigation of the reaction mechanism between alkylisocyanides (contains tert-butyl isocyanide) with dialkylacetylenedicarboxylate (contains dimethylacetylenedicarboxylate) in the presence 1,3-dimethyl barbituric acid in gas and solvent phase (such as acetone). Quantum mechanical computations were carried out to investigation that the best reaction path and stability of each structure