Some Ions of TNAZ - A DFT Study

Abstract

TNAZ is a thermally stable high energy explosive molecule. In the present study, some ionic forms of it have been investigated within the limitations of density functional theory at the level of UB3LYP/6-311++G(d,p). Various properties (including structural, electronic, spectral and quantum chemical) are obtained and discussed.

Some strong dimers of TNAZ - DFT treatment

“…TNAZ based compositions were also investigated [13]. In recent years, TNAZ have been the subject of many theoretical articles [13][14][15][16][17][18][19]. By means of molecular dynamics simulation with the ReaxFF/lg reactive force field, Wu et al, investigated the reactive molecular dynamics simulations of the thermal decomposition mechanism of 1,3,3-trinitroazetidine where the thermal decomposition of TNAZ crystals at high temperature was calculated [16].…”