Journal of Physical Chemistry A vol:108 issue:3 pages:484-489
Hydrogen abstraction by C2H, OH, CH3, CF3, C2H3, and C2H5 radicals from methane and propene and addition reactions of these radicals with substituted propenes have been investigated by using BHandHLYP/6-311G(d,p) level of theory. Transition states for all these reactions have been located. The reactivity of different radicals and substrates toward hydrogen abstraction and radical addition reactions has been critically analyzed by using density functional theory based reactivity descriptors, namely, local softness and electronegativity. The regiochemistry of the radical addition reaction has also been explained from the local softness values of the potential addition sites.