Abstract
The nature of frontier molecular orbitals in complexes of phthalocyanines with p-, d0-, and d10-elements (magnesium, zinc, aluminum, gallium, and silicon) has been established by means of quantum chemical calculations. The results of the calculations prove that the highest occupied molecular orbital and the lowest unoccupied molecular orbital in the p-, d0-, and d10-complexes are localized on the macrocyclic ligands and do not involve the central cation.
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