Some DADNE Embedded Push-Pull Type Structures - A DFT Study
Journal Title: Earthline Journal of Chemical Sciences - Year 2019, Vol 2, Issue 1
Abstract
In the present study, some diaminodinitroethylene, (geminal (FOX-7) and cis-DADNE) embedded isomeric structures (C4H2N4O6) are considered. They are consisted of a five or a six-membered ring having DADNE moiety (linked across the amino groups of DADNE) and two exocyclic keto groups. The structures have been subjected to density functional treatment at the levels of B3LYP/6-31G(d,p) and ωB97X-D/6-31G(d,p). Some geometrical, quantum chemical, spectral and thermodynamic properties are obtained and discussed. Also bond dissociation energies for the scission of C-NO2 bonds are calculated at the level of UB3LYP/6-311++G(d,p) and found that the DADNE embedded structures have less stable C-NO2 bond as compared to FOX-7.
Authors and Affiliations
Lemi Türker
Keywords
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- EP ID EP557774
- DOI 10.34198/ejcs.2119.123
- Views 263
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