REACTIONS OF ROH (R=H, CH3) WITH HNCO - A THEORETICAL-STUDY

Density functional calculations have been performed to investigate the reactions of ROH (R=H, CH3) with HNCO. Four-centered transition state s have been predicted for both the reactions. Both the reactions are p redicted to be exothermic in nature. Inclusion of electron correlation decreases the exothermicity only by a small amount. However, the ener gy of activation decreases significantly with the inclusion of electro n correlation. Analysis of electronic charge density values at the bon d critical points of the four-membered transition states predicts the C-O bond to be non-covalent while all other bonds are predicted to be covalent. Second-order Moller-Plesset perturbation (MP2) calculations have also been made for the reactants, transition states and the produ cts. Results of density functional calculations are in excellent agree ment with those obtained from MP2 studies.