The work addresses to the study of the molecular and crystal structure and properties of a new energy-intensive compound 3,6-bis(2,2,2-trinitroethylnitramino)-1,2,4,5-tetrazine (NBTAT), first obtained by the authors in 2020. NBTAT compound crystallizes in the monoclinic system, space group P2(1)/n, density at room temperature 1.939 g/cm³. The energies of crystal packing and pairwise intermolecular interactions in NBTAT and its unnitrated analogue BTAT were calculated, and their comparative analysis was carried out. The enthalpy of formation of NBTAT molecules was calculated by quantum-chemical methods using Gaussian 09, and the enthalpy of formation of NBTAT in the solid phase (618 kJ/mol) was estimated. The energy capabilities of NBTAT as an oxidizer of solid composite propellants are estimated. It is shown that in metal-free compositions NBTAT is significantly superior to ammonium perchlorate (AP), dinitramide ammonium salt (ADN), HMX, BTAT at all stages of rocket systems, and is comparable to the superdense CL-20 yielding to the latter at the lower stages and slightly winning at the upper stages.

这项工作旨在研究新型高能化合物 3,6-双(2,2,2-三硝基乙基硝基氨基)-1,2,4,5-四嗪 (NBTAT) 的分子和晶体结构和性质，首先作者于2020年获得。NBTAT化合物在单斜晶系中结晶，空间群P2(1)/n，室温密度1.939 g/cm ³. 计算了NBTAT及其未硝化的类似物BTAT的晶体堆积能和成对分子间相互作用，并进行了比较分析。NBTAT分子的形成焓通过量子化学方法使用Gaussian 09计算，并估计了NBTAT在固相中的形成焓（618 kJ/mol）。估计了 NBTAT 作为固体复合推进剂氧化剂的能量容量。结果表明，在无金属组合物中，NBTAT 在火箭系统的所有阶段都明显优于高氯酸铵 (AP)、二硝胺铵盐 (ADN)、HMX、BTAT，并且可与产生后者的超致密 CL-20 相媲美在较低的阶段，在较高的阶段略有获胜。