Ab initio study of OH addition reaction to isoprene
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Ab initio calculations were used to study the formation of the adduct radicals from the reaction of OH with isoprene. The method of nonlocal density functionals (NLDFT) with basis sets yields satisfactory molecular geometries and vibrational frequencies. The optimized geometries and energies of the four isomeric radicals are presented along with the transition states of hydroxyl migration. The activation energy of hydroxyl migration suggests that rapid thermal equilibration of the system is unlikely to occur. The method provides a computationally efficient method for calculating the energetics of the OH-isoprene system.
author list (cited authors)
Lei, W., Derecskei-Kovacs, A., & Zhang, R.