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F. Brogli, E Heilbronner and T Kobayahsi,, Helvetica Chemica Acta – L701.55, Fasc 1(1972) -Nr 28- 30, pp 274.

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Article

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

1Department of Chemistry, Govt. Degree College for Women, Begumpet, Hyderabad 500016, Telangana, India

2Department of Chemistry, St. Ann's College for Women, Mehdipatnam, Hyderabad 500 028, Telangana, India

3Department of Chemistry, Osmania University, Hyderabad-500007, India

4Department of Pharmacy, School of Health Science, University of KwaZulu-Natal, Durban 4000, South Africa


World Journal of Chemical Education. 2026, Vol. 14 No. 2, 36-39
DOI: 10.12691/wjce-14-2-2
Copyright © 2026 Science and Education Publishing

Cite this paper:
K.B. Shanti Sudha, Sanjeev Rachuru, Jagannadham Vandanapu, Adam A Skelton. Computational Prediction of pKaH of Conjugate Acids Pentazinium (CH2N₅₊) and Hexazinium (HN₆₊) of the Two Hypothetical Molecules Pentazine and Hexazine. World Journal of Chemical Education. 2026; 14(2):36-39. doi: 10.12691/wjce-14-2-2.

Correspondence to: Jagannadham  Vandanapu, Department of Chemistry, Osmania University, Hyderabad-500007, India. Email: jagannadham1950@yahoo.com

Abstract

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

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