Effect of zinc on some dinitronaphthalenes – A DFT treatment
Abstract
A mixture of 1,3-, 1.5-, and 1,8-dinitronaphthalenes is called Dinal and is used in explosive compositions such as Schneiderites. Presently, those isomers and their interaction with metallic zinc atoms are investigated within the constraints of density functional theory (DFT) at the level of B3LYP/6-31++G(d,p). Zinc and some similar metals are used to increase the heat effect of explosives in ammunitions. Various data have been collected including heats of formation and Gibbs free energy of formation values. Also, some structural and quantum chemical data have been collected and discussed, including bond densities and time dependent density functional UV-VIS spectra.
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