TY - JOUR AU - Lemi Türker PY - 2021/01/03 Y2 - 2024/03/29 TI - Destructive Reduction of TEX by Lithium-DFT Treatment JF - Earthline Journal of Chemical Sciences JA - EJCS VL - 5 IS - 2 SE - Articles DO - 10.34198/ejcs.5221.249260 UR - https://earthlinepublishers.com/index.php/ejcs/article/view/288 AB - 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. ER -