A QM/MM direct dynamics trajectory investigation of trimethylene decomposition in an argon bath

The decomposition of trimethylene embedded in an argon environment is studi ed using classical trajectory simulations. The trimethylene intramolecular forces are calculated directly from semiempirical electronic structure theo ry at each trajectory step, and the intermolecular forces are determined fr om Lennard-Jones 12-6 potential energy functions. When the argon is in a lo w to moderate density fluid phase, it does not affect the rate of trimethyl ene decomposition or product branching ratios, but at high densities, the H -transfer reaction leading to propene is favored over cyclization.