A theoretical investigation of TNT in different phases by using DFT

Abstract

2,4,6-Trinitrotoluen (TNT)  is an important aromatic organic based explosives. The computational analysis on the effect of phases (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 (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.