Mechanism of the Initial Stage of Thermal Decomposition of Nitroguanidine  

作　　者：Boris E.Krisyuk Danila A.Markin Timofey M.Sypko Viktor V.Zakharov Nikita V.Chukanov Boris L.Korsunskiy 

机构地区：[1]Federal Research Center of Problems of Chemical Physics and Medicinal Chemistry,Russian Academy of Sciences,142432,prosp.Academician Semenov,1,Chernogolovka,Moscow Region,Russia [2]Plekhanov Russian University of Economics,Department of Chemistry and Physics,36 Stremyanny lane,Moscow 117997,Russia [3]Lomonosov Moscow State University,Faculty of Fundamental Physical and Chemical engineering,GSP-1,1 Leninskie Gory,p.51,Moscow 119991,Russia [4]N.N.Semenov Federal Research Center for Chemical Physics Russian Academy of Science,4 Kosygina Street,Building 1,Moscow 119991,Russia

出　　处：《火炸药学报》2023年第1期31-40,共10页Chinese Journal of Explosives & Propellants

基　　金：performed in accordance with the state task,state registration numbers AAAA-A19-119101690058-9 and АААА-А21-121011990037-8

摘　　要：A theoretical and experimental study of the thermal decomposition of nitroguanidine(NQ) has been carried out. Various thermolysis channels were studied by quantum chemistry methods at the CCSD(or DLPNO-CCSD) level using the aug-cc-pVDZ basis set. It is shown that the lowest activation enthalpies(170-180kJ/mol) are characteristic of the reactions of NO2abstraction from the initial NQ and the reaction channel with the transfer of oxygen from the nitro group to carbon in the limiting stage. Additionally, the thermolysis of NQ was studied experimentally in a nonisothermal mode with heating rates from 1 to 10K/min. In these experiments, the weight loss of the sample, thermal effects, and mass spectra of the products were recorded. An analysis of the experimental data confirmed the results of a theoretical study of the mechanism of thermal decomposition of NQ. The main thermolysis products are N2O, HNCO, NH3, and NO2, which fully corresponds to quantum chemical calculations.

关 键 词：primary thermolysis steps quantum-chemical calculation mass spectrometry DSC TG 

分 类 号：TJ55[兵器科学与技术—军事化学与烟火技术]