STUDY OF THE PROTONATION OF 1, 2, 4-TRIAZOLE. DFT CALCULATIONS
DOI:
https://doi.org/10.15421/jchemtech.v32i4.300540Keywords:
DFT; electron affinity; HOMO-LUMO energy gap; Fukui indices; nucleophilicAbstract
In this work, we study the reaction of 1,2,4-triazole with hydrochloric acid (HCl), leading to the formation of the protonated triazole (TAH⁺). We utilize density functional theory (DFT) calculations to gain insights into the structural analysis of optimized molecules for both neutral and protonated 1,2,4-triazole. Various reactivity descriptors, such as electron affinity, HOMO-LUMO energy gap, dipole moment, and Fukui indices, are analyzed for these compounds to identify nucleophilic regions where interactions with HCl may occur. Additionally, we examine their infrared (IR) and Raman spectra to highlight hydrogen bonding. The IR and Raman spectra of both neutral and protonated 1,2,4-triazole are specifically analyzed at the N2 and N4 sites. The objective is to determine the preferred site of protonation, particularly at nitrogen N4.
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