Computational Prediction of pKaH of Conjugate Acids Pentazinium (CH2N₅₊) and Hexazinium (HN₆₊) of the Two Hypothetical Molecules Pentazine and Hexazine

In our earlier article we had determined the pKaH of the two conjugate acids Pentazinium (CH2N₅₊) and Hexazinium (HN₆₊) of the two hypothetical molecules Pentazine (CHN5) and Hexazine (N6) respectively; this we had done by exploiting Katritzky graphical method. In this article we have reinforced our determination of pKaH of the two conjugate acids Pentazinium (CH2N₅₊) and Hexazinium (HN₆₊) by DFT calculations. These DFT calculations can easily be carried out by Graduate students. This would be a good exercise/project-based learning activity for Graduate students to run the SMDsSAS model calculations