DFT Treatment of ANTA and Some of its Tautomers
Open Access
- 27 April 2021
- journal article
- Published by Earthline Publishers in Earthline Journal of Chemical Sciences
- Vol. 6 (1), 23-36
- https://doi.org/10.34198/ejcs.6121.2336
Abstract
An insensitive explosive material, ANTA, and some of its prototropic tautomers have been considered within the constraints of density functional theory at the levels of B3LYP/6-311++G(d,p) and B3LYP/cc-PVTZ (partly). Various energetic, quantum chemical and spectral properties have been obtained and discussed. The NICS(0) values have been obtained and contemplated on them.Keywords
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