Some DADNE Originated Cyclic Isomers - A DFT Study

  • Lemi Türker Department of Chemistry, Middle East Technical University, Üniversiteler, Eskişehir Yolu No: 1, 06800 Çankaya/Ankara, Turkey
Keywords: DADNE, FOX-7, push-pull, explosive, density functional


Diaminodinitroethylene (DADNE) has three constitutional isomers, geminal, cis and trans. The geminal one is the well known FOX-7 explosive. It is a push-pull type molecule. In the present study, within the restrictions of density functional theory at the level of B3LYP/6-311++G(d,p), two cyclic dimeric structures of DADNE are investigated quantum chemically. Also their mono ionic forms have been investigated (unrestricted treatment). All the structures are found to be stable. Various quantum chemical and spectral data are collected computationally and discussed.


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How to Cite
Türker, L. (2020). Some DADNE Originated Cyclic Isomers - A DFT Study. Earthline Journal of Chemical Sciences, 4(2), 137-153.