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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

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【作者】 宋华菊俞柏恒肖鹤鸣

【Author】 Song Huaju, Yu Baiheng, Xiao Heming* (Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094)

【机构】 南京理工大学化工学院南京理工大学化工学院 南京210094南京210094南京210094

【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
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