Primary steps of thermolysis of the promising high-energy compound 1,1-diamino-2,2-dinitroethylene (DADNE or FOX-7) were studied by the quantum-chemical methods using the PBE0 hybrid functional in the cc-pVDZ basis set and the coupled-cluster method at the CCSD/aug-cc-pVDZ level. A series of thermal decomposition reactions were studied. The reactions proceeding via hydrogen transfer from the amino group to carbon, along with four variants of transformations of the aci form of DADNE insufficiently studied earlier, are shown to be the most energetically favorable channels of the DADNE thermal decomposition. The activation enthalpies ΔH_a of all these channels are close to the most reliable experimental values which are in the range of 190–200 kJ mol⁻¹.

中文翻译：

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二氨基二硝基乙烯 (DADNE) 的新热解路线

通过量子化学方法研究了有前途的高能化合物 1,1-二氨基-2,2-二硝基乙烯（DADNE 或 FOX-7）热解的主要步骤，使用 cc-pVDZ 基组中的 PBE0 杂化功能和CCSD/aug-cc-pVDZ 级别的耦合聚类方法。研究了一系列热分解反应。通过氢从氨基转移到碳进行的反应，以及早期未充分研究的 DADNE 的 aci 形式的四种转化变体，被证明是 DADNE 热分解的最有利的通道。所有这些通道的活化焓ΔH _a都接近于最可靠的实验值，该值在 190-200 kJ mol ^-1的范围内。