Open AccessDiagonally Compressed TNAZ - A DFT Treatment
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.6121.6584
Subject(s) - explosive material , ring (chemistry) , diagonal , density functional theory , nitro , materials science , quantum , chemistry , computational chemistry , mathematics , physics , geometry , quantum mechanics , organic chemistry , alkyl
TNAZ is an insensitive explosive material having a 4-membered azetidine ring system which has three nitro groups substituted, one of them is a nitramine type. In the present density functional treatise at the level of B3LYP/6-311++G(d,p), the 4-membered ring of TNAZ is compressed diagonally either along the X- or Y-axis direction. Various properties (including energies, quantum chemical and spectral etc.) in the perturbed systems have been searched and discussed.