The potential energy surfaces of CN_(6)O isomers were calculated at the B3LYP/aug-cc-pVDZ level and the key decomposition pathways were calculated at the G3B3 level.The optimum pathway for the decomposition of carbony...The potential energy surfaces of CN_(6)O isomers were calculated at the B3LYP/aug-cc-pVDZ level and the key decomposition pathways were calculated at the G3B3 level.The optimum pathway for the decomposition of carbonyl diazide to OCN_(4)and N2 has a barrier of about 30 kcal mol^(−1).Except for carbonyl diazide,no isomer of CN_(6)O crosses a higher decomposition barrier than 20 kcal mol^(−1).The specific impulse of carbonyl diazide is close to those of RDX(cyclotrimethylene trinitramine),HMX(cyclotetramethylene tetranitramine)and CL-20(hexanitrohexaazaisowurtzitane),and the specific impulses of many other CN_(6)O isomers are greater than that of FTDO([1,2,5]oxadizolo[3,4-4][1,2,3,4]tetrazine-4,6-di-Ndioxide).The CN_(6)O system has a higher combustion temperature than RDX,HMX,CL-20 and FTDO at comparable specific impulses.The detonation velocity and pressure of most of CN_(6)O isomers are lower than that of CL-20.展开更多
基金partially supported by the National Natural Science Foundation of China(no.51171046,21303133 and 21403162).
文摘The potential energy surfaces of CN_(6)O isomers were calculated at the B3LYP/aug-cc-pVDZ level and the key decomposition pathways were calculated at the G3B3 level.The optimum pathway for the decomposition of carbonyl diazide to OCN_(4)and N2 has a barrier of about 30 kcal mol^(−1).Except for carbonyl diazide,no isomer of CN_(6)O crosses a higher decomposition barrier than 20 kcal mol^(−1).The specific impulse of carbonyl diazide is close to those of RDX(cyclotrimethylene trinitramine),HMX(cyclotetramethylene tetranitramine)and CL-20(hexanitrohexaazaisowurtzitane),and the specific impulses of many other CN_(6)O isomers are greater than that of FTDO([1,2,5]oxadizolo[3,4-4][1,2,3,4]tetrazine-4,6-di-Ndioxide).The CN_(6)O system has a higher combustion temperature than RDX,HMX,CL-20 and FTDO at comparable specific impulses.The detonation velocity and pressure of most of CN_(6)O isomers are lower than that of CL-20.
