Trinitroanisole isomers - A DFT treatment

  • Lemi Türker Department of Chemistry, Middle East Technical University, Üniversiteler, Eskişehir Yolu No: 1, 06800 Çankaya/Ankara, Turkey
Keywords: trinitroanisoles, methyl picrate, 2,4,6-trinitrophenyl methyl ether, explosive, isomers, density functional

Abstract

Trinitroanisole isomers have been investigated within the constraints of density functional theory at the level of B3LYP/6-311++G(d,p). All the isomers are electronically stable, thermodynamically exothermic and have favorable Gibbs’ free energy of formation values at the standard states. Various quantum chemical properties, including UV-VIS spectra have been obtained and discussed. Some of the isomers considered are associated with non-Kekule alternant isoconjugate systems, therefore they might have some potential explosive character. 2,4,6-Trinitrophenylanisole is one of them and indeed it was extensively and exclusively used by Japanese as an explosive in the II world war.

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Published
2024-01-18
How to Cite
Türker, L. (2024). Trinitroanisole isomers - A DFT treatment . Earthline Journal of Chemical Sciences, 11(2), 173-187. https://doi.org/10.34198/ejcs.11224.173187
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