The density function theory at the B3LYP/6-31G＊ level was employed to study the structures, including the total energies （EZpE）, the geometries, the oxygen balances （OB100）, the dipole moments, of polynitrohexaaz...The density function theory at the B3LYP/6-31G＊ level was employed to study the structures, including the total energies （EZpE）, the geometries, the oxygen balances （OB100）, the dipole moments, of polynitrohexaazaadamantanes （PNHAAs） and the potential candidates of high energy density compounds （HEDCs）. The structural parameters of PNHAAs, such as the the maximum N-NO2 hond length （LBmax）, the least N-N Mulliken population （BN-N）, the least negative charge on the nitro group （QNO2） and OB100, were studied to predict their relative stability or sensitivity （the easiness for initiating a detonation, high sensitivity means low stability）. It was found that the same conclusion was drawn from the four parameters. With the number of nitro groups increasing, the stabilities of these compounds decrease. OB100 failed in identifying the isomers, but the EZpE energy and the dipole moment were considered to give more reliable results for the isomers.展开更多
基金Ⅴ. ACKN0WLEDGMENTS This work was supported by the National Natural Science Foundation of China （No.10576016 and No.10576030）.
文摘The density function theory at the B3LYP/6-31G＊ level was employed to study the structures, including the total energies （EZpE）, the geometries, the oxygen balances （OB100）, the dipole moments, of polynitrohexaazaadamantanes （PNHAAs） and the potential candidates of high energy density compounds （HEDCs）. The structural parameters of PNHAAs, such as the the maximum N-NO2 hond length （LBmax）, the least N-N Mulliken population （BN-N）, the least negative charge on the nitro group （QNO2） and OB100, were studied to predict their relative stability or sensitivity （the easiness for initiating a detonation, high sensitivity means low stability）. It was found that the same conclusion was drawn from the four parameters. With the number of nitro groups increasing, the stabilities of these compounds decrease. OB100 failed in identifying the isomers, but the EZpE energy and the dipole moment were considered to give more reliable results for the isomers.
