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 usi...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.展开更多
基金performed in accordance with the state task,state registration numbers AAAA-A19-119101690058-9 and АААА-А21-121011990037-8
文摘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.
