Some DADNE Embedded Push-Pull Type Structures - A DFT Study

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.