@article{wjce20261422,
author={{Sudha, K.B. Shanti and Rachuru, Sanjeev and Vandanapu, Jagannadham and Skelton, Adam A},
title={Computational Prediction of p<i>K</i><SUB>aH</SUB><SUB> </SUB>of Conjugate Acids Pentazinium (CH<SUB>2</SUB>N<SUB>?</SUB><SUP>?</SUP>) and Hexazinium (HN<SUB>?</SUB><SUP>?</SUP>) of the Two Hypothetical Molecules Pentazine and Hexazine},
journal={World Journal of Chemical Education},
volume={14},
number={2},
pages={36--39},
year={2026},
url={https://pubs.sciepub.com/wjce/14/2/2},
issn={2375-1657},
abstract={In our earlier article we had determined the p<i>K</i><SUB>aH</SUB> of the two conjugate acids Pentazinium (CH<SUB>2</SUB>N<SUB>?</SUB><SUP>?</SUP>) and Hexazinium (HN<SUB>?</SUB><SUP>?</SUP>) of the two hypothetical molecules Pentazine (CHN<SUB>5</SUB>) and Hexazine (N<SUB>6</SUB>) respectively; this we had done by exploiting Katritzky graphical method. In this article we have reinforced our determination of p<i>K</i><SUB>aH</SUB> of the two conjugate acids Pentazinium (CH<SUB>2</SUB>N<SUB>?</SUB><SUP>?</SUP>) and Hexazinium (HN<SUB>?</SUB><SUP>?</SUP>) 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 SMD<SUB>sSAS</SUB> model calculations},
doi={10.12691/wjce-14-2-2}
publisher={Science and Education Publishing}
}