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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
The ab initio Confirmation of "the Principle of the Smallest Bond Order"--Nitro Derivatives of Benzene and Aminobenzene
【Abstract】 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.
- 【文献出处】 化学物理学报 ,Chinese Journal of Chemical Physics , 编辑部邮箱 ,2003年05期
- 【分类号】O621.13
- 【被引频次】14
- 【下载频次】199