Theoretic Studies Of The Structures And Properties Of Energetic Nitrogen-contained Compounds

The structures and properties of modified CL-20 derivatives,A cage derivatives,D cage derivatives,and dicyclic nitrogen containing derivatives were studied systematically using density functional theory(DFT)method.According to the quantitative criteria of energy and stability of a high-energy density compound(HEDC),the potential candidates of HEDCs were selected.Our main work study are as follows:1.The structures and total energy of seven series of modified CL-20 derivatives were optimized using the DFT-B3LYP/6-311+G**method.The isodesmic reactions of the derivatives were designed to calculate their heats of formation(HOFs).The effects of different substituents and structre on their HOFs were discussed.Their theoretical densities were obtained using an improved equation.Their detonation velocities and pressures were evaluated using the semiempirical Kamlet-Jacobs equations.The detonation properties of different derivatives were compared and discussed.The bond dissociation energies(BDEs)of each possible thermal trigger bond of all the compounds were calculated by the UB3LYP/6-311+G**method,and we were compared their thermal stabilities.2.The optimization and the total energy calculations of A series cage derivatives were performed using the DFT-B3LYP/6-311+G**method.Their HOFs were calculated via designing isodesmic reactions and the effects of different substituents and nitrogen bridges on their HOFs were discussed.The theoretical density was obtained using an improved equation.Their detonation velocities and pressures were evaluated using the semiempirical Kamlet-Jacobs equations.The detonation properties of different compounds were compared and discussed.Their BDEs of each possible thermal trigger bond of all the compounds were calculated and compared to judge their thermal stabilities.3.The DFT-B3LYP/6-311+G**method was used to optimize D series cage derivatives and to calculate their total energies.Isodesmic reactions were designed to estimate their HOFs and the effects of different substituents and their numbers on the HOFs were compared.The theoretical density was obtained using an improved equation.The semiempirical Kamlet-Jacobs equations were used to calculate their detonation velocities and pressures,and their detonation properties were compared and discussed.Each possible thermal trigger bond of all the compounds was broken to calculate its BDE and their thermal stabilities were compared.4.The structural optimizations and the total energy calculations on dicyclic nitrogen containing derivatives were performed to get their stable structure.The isodesmic reactions of the derivatives were designed to calculate their HOFs.The relative order of their HOFs was compared and discussed.The theoretical density was obtained using an improved equation proposed.Their detonation velocities and pressures were evaluated using the semiempirical Kamlet-Jacobs equations.The detonation properties of different compounds were compared and discussed.