摘要
The DFT-B3LPY method, with basis set 6-31G*, is employed to calculate the structures and properties for aromatic explosives containing -NO 2 groups, nitro derivatives of benzene and nitro derivatives of aminobenzene. It is found that there is a parallel relationship between experimental impact sensitivity and bond order of the weakest C-NO 2 bond in a molecule in each series. Previously, based on semiempirical MO calculations, "the principle of the smallest bond order (PSBO) " has been proposed by us to identify the relative magnitudes of impact sensitivity of a series of explosive compounds with similar molecular structures. Here, PSBO is verified powerfully from the ab initio calculations for title compounds.
The DFF-B3LPY method, with basis set 6-31G*, is employed to calculate the structures and properties for aromatic explosives containing-NO2 groups, nitro derivatives of benzene and nitro derivatives of aminobenzene. It is found that there is a parallel relationship between experimental impact sensitivity and bond order of the weakest C-NO2 bond in a molecule in each series. Previously, based on semiempirical MO calculations, 'the principle of the smallest bond order ( PSBO)' has been proposed by us to identify the relative magnitudes of impact sensitivity of a series of explosive compounds with similar molecular structures. Here, PSBO is verified powerfully from the ab initio calculations for title compounds.
关键词
最小键级原理
苯
苯胺
硝基衍生物
撞击感度
密度泛函理论
nitro derivatives of benzene
nitro derivatives of aminobenzene
impact sensitivity
density function theory ( DFT)
the principle of the smallest bond order ( PSBO)
