An examination of the BEBO model with the results of ab initio calculations of a reaction series

摘要: The BEBO (bond energy-bond order) model of Johnston and Parr is examined with the results ab initio MO calculations on a series metathetic reactions which involve hydrogen transfer. Energies are calculated at 6-31G**/PMP2 = full//6-31G** level while bond orders estimated using 6-31G** basis set geometry optimisation single configuration unrestricted Hartree-Fock frame. Our analysis reveals that bond-order exponent in theory greater than unity for reaction entropy term becomes implicitly present model.