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 PublishingCite this paper: K.B. Shanti Sudha, Sanjeev Rachuru, Jagannadham Vandanapu, Adam A Skelton. Computational Prediction of p
KaH of Conjugate Acids Pentazinium (CH
2N
₅₊) and Hexazinium (HN
₆₊) 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.comAbstract
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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