Computational Prediction of pK_aH of Conjugate Acids Pentazinium (CH₂N_₅^₊) and Hexazinium (HN_₆^₊) of the Two Hypothetical Molecules Pentazine and Hexazine

K.B. Shanti Sudha¹, Sanjeev Rachuru^2, , Jagannadham Vandanapu^3, and Adam A Skelton⁴

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

Cite this paper:
K.B. Shanti Sudha, Sanjeev Rachuru, Jagannadham Vandanapu and Adam A Skelton. Computational Prediction of pK_aH of Conjugate Acids Pentazinium (CH₂N_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

Abstract

In our earlier article we had determined the pK_aH of the two conjugate acids Pentazinium (CH₂N_₅^₊) and Hexazinium (HN_₆^₊) 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 pK_aH of the two conjugate acids Pentazinium (CH₂N_₅^₊) and Hexazinium (HN_₆^₊) 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_sSAS model calculations

Keywords:
pK_aH Pentazinium Hexazinium DFT & SMD_sSAS

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