Theoretical study on the elimination kinetics in the gas phase of allyl methyl compounds Universiteit Hasselt
The thermal decomposition kinetics of allyl methyl amine, allyl methyl ether, and allyl methyl sulfide in the gas phase has been studied theoretically using the M06-2x/aug-cc-pVTZ quantum chemical approach. The observed activation parameters are consistent with a concerted unimolecular mechanism involving a non-planar cyclic six-membered transition state. Based on the optimized ground state geometries, a natural bond orbital analysis of ...