Open AccessSome Ions of TNAZ - A DFT Study
Author(s) -
Lemi Türker
Publication year - 2021
Publication title -
earthline journal of chemical sciences
Language(s) - English
Resource type - Journals
ISSN - 2581-9003
DOI - 10.34198/ejcs.6221.215228
Subject(s) - density functional theory , ionic bonding , explosive material , ion , materials science , molecule , quantum , chemical physics , computational chemistry , chemistry , physics , quantum mechanics , organic chemistry
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.