Journal of Physical Chemistry A, Vol.102, No.24, 4666-4668, 1998
Potential energy surfaces for the bis-silylation of ethylene
The reaction mechanism for the addition of disilanes to the pi bond of ethylene was studied by ab initio molecular orbital methods. Optimized structures were predicted using restricted Hartree-Fock wave functions and a triple zeta plus polarization basis set. The reaction barrier was found to be about 50 kcal/mol using both second- and fourth-order perturbation theory with the same basis set.
Keywords:ELECTRON CORRELATION-ENERGY;MOLECULAR-ORBITAL METHODS;CONTAINING POLYMERS;PERTURBATION-THEORY;BASIS SET;COMPLEXES;ACETYLENES;DISILANES;INSERTION;CATALYST