CNDO Calculation and Homo Repulsive Bond Order of Aromatics

The author et al. has recently developed a s-p separation model CNDO-MO method. Naphthalene, anthracene and their derivatives including CI and CH₃ substituted functional groups have been selected for the MO calculation. The computational results of both the ionization potentials and the dipole moments are compatible with current experimental values. We here introduce a concept of the HOMO repulsive bond order (P^p(HOMO)_µv). Then it is calculated in addition to repulsive bond order (P^p_µv) developed previously in this work. The result shows that both HOMO eigenvalues and the P^p(HOMO)_µv are the useful and powerful quantities for the predictions of reactivity and positional selectivity of the Diets Alder reaction.