Dinitro-[1H,4H]-dihydropyrazines - A DFT treatment

  • Lemi Türker Department of Chemistry, Middle East Technical University, Üniversiteler, Eskişehir Yolu No: 1, 06800 Çankaya/Ankara, Turkey
Keywords: dihydropyrazine, dinitro-dihydropyrazines, density functional, isomers, explosives, NICS

Abstract

Dinitro-(1H,4H)-dihydropyrazine isomers and the 1,3- and 1,5-proton tautomers of these isomers are considered within the constraints of density functional theory at the level of B3LYP/6-311++G(d,p). All the structures are electronically stable, thermodynamically exothermic and have favorable Gibbs’ free energy of formation values at the standard states. Various quantum chemical properties, including IR and UV-VIS spectra, the HOMO and LUMO energies etc., have been obtained and discussed. The NICS values have been calculated for the antiaromaticity order of the isomers considered.

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Published
2024-06-26
How to Cite
Türker, L. (2024). Dinitro-[1H,4H]-dihydropyrazines - A DFT treatment . Earthline Journal of Chemical Sciences, 11(3), 385-404. https://doi.org/10.34198/ejcs.11324.385404
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