Destructive Reduction of TEX by Lithium-DFT Treatment
Open Access
- 3 January 2021
- journal article
- Published by Earthline Publishers in Earthline Journal of Chemical Sciences
- Vol. 5 (2), 249-260
- https://doi.org/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
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