Some Ions of TNAZ - A DFT Study
Keyword(s):
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.
Keyword(s):
2020 ◽
2011 ◽