3,6-bis(2,2,2-trinitroethylnitramino)-1,2,4,*** and energy abilities as a component of solid composite propellants

作     者：Anatoly G.Korepin Natalia M.Glushakova David B.Lempert Anatoly I.Kazakov Gennady V.Shilov Denis V.Korchagin Vadim M.Volokhov Elena S.Amosova Sergey M.Aldoshin 

作者机构：Institute of Problems of Chemical PhysicsAc.Semenov Avenue 1Chernogolovka142432Russian Federation 

出 版 物：《Defence Technology（防务技术）》 (Defence Technology)

年 卷 期：2022年第18卷第7期

页      面：1148-1155页

核心收录：

学科分类：082601[工学-武器系统与运用工程] 08[工学] 082501[工学-飞行器设计] 0826[工学-兵器科学与技术] 080502[工学-材料学] 082602[工学-兵器发射理论与技术] 0805[工学-材料科学与工程（可授工学、理学学位）] 0825[工学-航空宇航科学与技术] 

基　　金：The Ministry of Science and Higher Education of the Russian Federation(Agreement with Zelinsky Institute of Organic Chemistry RAS No 075-15-2020-803) 

主　　题：Nitrogen heterocycles Quantum chemistry Enthalpy of formation 3,6-bis(2,2,2-trinitroethylnitramino)-1,2,4,5-tetrazine Crystal structure Energetic ability 

摘      要：The work addresses to the study of the molecular and crystal structure and properties of a new energyintensive compound 3,6-bis(2,2,2-trinitroethylnitramino)-1,2,4,5-tetrazine(NBTAT),first obtained by the authors in *** compound crystallizes in the monoclinic system,space group P2(1)/n,density at room temperature 1.939 g/cm^(3).The energies of crystal packing and pairwise intermolecular interactions in NBTAT and its unnitrated analogue BTAT were calculated,and their comparative analysis was carried *** 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 *** energy capabilities of NBTAT as an oxidizer of solid composite propellants are *** 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.