AB-INITIO AND MOLECULAR MECHANICS (MM3) CALCULATIONS ON PROPARGYL ALCOHOL AND DERIVATIVES

Ab initio calculations at both the Hartree-Fock and Moller-Plesset (MP 2) levels of theory utilizing various basis sets were carried out on p ropargyl alcohol and its derivatives. The results of these calculation s were used in conjunction with available experimental data in the for mulation of an MM3 force field for these compounds. The energetic data obtained via the ab initio calculations were modeled well within the MM3 formalism, and are in agreement with the experimental results to w ithin 1 kcal mol(-1). For those structural parameters which were the f ocus of this study, the calculated results agreed well with existing e xperimental and ab initio data. The vibrational frequencies are also i n good agreement with only small deviations in a few modes of methyl p ropargyl ether and propargyl fluoride.