Some Novel Tricyclic Caged-Nitramines - A DFT Study
Open Access
- 22 October 2020
- journal article
- Published by Earthline Publishers in Earthline Journal of Chemical Sciences
- Vol. 5 (1), 35-48
- https://doi.org/10.34198/ejcs.5121.3548
Abstract
A tricyclic caged-nitramine structure having embedded RDX base has been designed. It also has three etheric linkages in the cage structure. In that sense it reminds TEX structure but it has much better oxygen balance than RDX and TEX. Then two hetero atom exchange operation (N to O replacement) at a time has been carried out to produce different isomeric structures. Through optimization process (B3LYP/6-311++G(d,p)) they have yielded some conformers and stereoisomers. The effect of heteroatom replacement on various geometrical, quantum chemical and spectral properties of the isomers have been investigated and discussed.Keywords
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