THE CORRELATION BETWEEN THEORETICAL AND EXPERIMENTALLY ESTIMATED RESONANCE ENERGIES

Abstract

In this paper we have discussed the relationship between theoretical and experimentally estimated resonance energies, and in particular we have reviewed the discrepancies in the above two kinds of resonance energies for butadiene and benzene. Unfortunately, at present there are some difficulties in determining the resonance stabilization by using the prevailing calculation programs at the ab initio level. In contrast, experimentally estimated resonance energies can be well-defined and are discussed routinely. However, as we have pointed out in this paper, the pi-electronic delocalization ability is somewhat underestimated by the experimentally deduced data.