RATES OF HYDROLYSIS OF N-ACETYLAZOLES - SEMIEMPIRICAL CALCULATIONS COMPARED TO EXPERIMENTAL VALUES

An investigation of the reactivity of N-acetylazoles was performed by AM1 semiempirical method. The calculated electronic and geometry prope rties of N-acetylazoles and azolium anions were in good correlation wi th the reactivity of the azoles. The transition state geometries of hy drolysis for N-acetylazoles were located and optimized. The activation energies were calculated and were used for evaluation of the rate of the hydrolysis and were in good agreement with experimental values.