A kinetic study on the formation of some carbon-centered and silicon-centered free radicals

Abstract

The specific rate constants for formation of methyl, aminomethyl, hydroxymethyl and cyanomethyl free radicals were calculated using the transition state theory. The activation energies were calculated using the UHF in the MNDO level with complete geometry optimization. Force field calculations were performed on the reactants as well as on the activated complex. The position and geometry of the active complex were determined through a total energy as well as vibration frequency calculation. Similar calculations were performed on the corresponding silicon-centered radicals and the results were rationalized.