A Theoretical Consideration on the Reactivities of the Prophin and Phthalocyanine Nucleus by the Simple Huckel Method

[摘要] A theoretical study was made on the energies of ¥ð electrons and the reactivity of each atom of porphin nucleus and phthalocyanine nucleus in the ground states. The energy of each ¥ð orbital, the superdelocalizabilities and the bond orders have been calculated by the simple Huckel method. With respect of these two compounds, results of the calculations have shown that the energy differences between highest occupied orbitals and lowest vacant orbitals are relatively less than those of other common organic compounds. This suggests that these two compounds will be easily excited. Then, by superdelocalizabilities and bond orders, the reactivities of electrophilic, nucleophilic and radical reactions and bond strenghs have been respectively considered.

[学科分类] 化学（综合）