Studies of Magic Numbers of Y-Aromaticity Using a Semi-Empirical Molecular Orbital Method

Using a semi-empirical molecular orbital method, we have studied the efficacy of magic numbers to predict the emergence of Y-aromaticity in specific compounds having a trifurcated structure, which we simply referred to as “n-Tridentene” in our previous report. In this study, we obtained computational results suggesting a tendency of increase in the HOMO–LUMO gap, relating to the kinetic stabilization, of n-Tridentene ions containing the same number of π electrons as the magic number. Furthermore, energetic and reaction kinetics considerations suggest the possible development of Y-aromaticity in the 6-Tridentene anion.