Destructive Reduction of TEX by Lithium-DFT Treatment
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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.
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2004 ◽
Vol 120
(17)
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pp. 7971-7975
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Keyword(s):
2006 ◽
Vol 27
(13)
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pp. 1571-1576
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