Push-pull interactions in cis/trans diaminodinitro ethylenes – DFT treatment
Abstract
The cis and trans isomers of 1,2-diamino-1,2-dinitroethylene are even alternant systems and partly exist in structure of FOX-7 explosive. Presently, they have been investigated thoroughly within the constraints of density functional theory at the level of B3LYP/6-311++G(d,p). The collected data have revealed that the optimized structures of them have exothermic heats of formation and favorable Gibbs free energy of formation values. They are thermally favored and electronically stable at the standard states. Various structural and quantum chemical data have been collected and discussed, including IR and UV-VIS spectra.
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References
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