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Abstract: |
The DFT-B3LPY method, with basis set 6-31G*, is employed to calculate the structures and properties for aromatic explosives containing -NO2groups, 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 compoundswith similarmolecular structures. Here, PSBO is verified powerfully fromtheab initiocalculations for title compounds. |
Key words: Nitro derivatives of benzene Nitro derivatives of aminobenzene Impact sensitivity DensityFunctionTheory (DFT) The principle of the smallest bond order (PSBO) |
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“最小键级原理”的从头算证实———苯和苯胺类硝基衍生物 |
宋华菊,俞柏恒,肖鹤鸣
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摘要: |
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关键词: 苯的硝基衍生物 苯胺类硝基衍生物 撞击感度 密度泛函理论(DFT) 最小键级原理(PSBO) |
DOI:10.1088/1674-0068/16/5/337-338 |
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