Diagonally Compressed TNAZ - A DFT Treatment
Open Access
- 20 May 2021
- journal article
- Published by Earthline Publishers in Earthline Journal of Chemical Sciences
- Vol. 6 (1), 65-84
- https://doi.org/10.34198/ejcs.6121.6584
Abstract
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.Keywords
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