A theoretical investigation of TNT in different phases by using DFT

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Turkish Computational and Theoretical Chemistry
Volume:3 Issue:1
A theoretical investigation of TNT in different phases by using DFT

A theoretical investigation of TNT in different phases by using DFT

Pages : 1-4

View : 62 | Download : 12

Publication Date : 2019-06-15

Article Type : Research Paper

Abstract :2,4,6-Trinitrotoluen insert ignore into journalissuearticles values(TNT); is an important aromatic organic based explosives. The computational analysis on the effect of phases insert ignore into journalissuearticles values(ethanol, methanol and water); is the essential to determine the sensivity of it. In our study; We investigate the stability, reactivity of TNT in different phases by using density functional theory insert ignore into journalissuearticles values(DFT);. The results suggest optimization approaches for TNT based on DFT methods B3LYP functional for these explosives by selecting the sensitive phase of explosive analyte.
Keywords : TNT, DFT, methanol, ethanol

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