Destructive Reduction of TEX by Lithium-DFT Treatment

Lemi Türker
Published: 3 January 2021
Earthline Journal of Chemical Sciences , Volume 5, pp 249-260; doi:10.34198/ejcs.5221.249260

Abstract: Interaction of lithium atom with TEX molecule which is a high density energetic material is considered within the restrictions of density functional theory at the level of UB3LYP/6-31++G(d,p). The results indicate that the lithium atom transfers an electron to TEX causing the rupture of one of C-N bonds of the structure. Some geometrical and quantum chemical data have been collected and discussed. A plausible mechanism has been suggested for the destructive reduction of TEX molecule.
Keywords: Treatment / structure / functional / Atom / rupture / DFT / Destructive / Plausible / TeX / Ub3lyp/6