SongHuaju, Yu Baiheng, XiaoHeming. Theab initioConfirmation of“the Principle of the Smallest Bond Order”———Nitro Derivatives of Benzene and Aminobenzene[J]. Chinese Journal of Chemical Physics , 2003, 16(5): 337-338. doi: 10.1088/1674-0068/16/5/337-338
Citation: SongHuaju, Yu Baiheng, XiaoHeming. Theab initioConfirmation of“the Principle of the Smallest Bond Order”———Nitro Derivatives of Benzene and Aminobenzene[J]. Chinese Journal of Chemical Physics , 2003, 16(5): 337-338. doi: 10.1088/1674-0068/16/5/337-338

Theab initioConfirmation of“the Principle of the Smallest Bond Order”———Nitro Derivatives of Benzene and Aminobenzene

doi: 10.1088/1674-0068/16/5/337-338
  • Received Date: 2003-07-22
  • 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.
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Theab initioConfirmation of“the Principle of the Smallest Bond Order”———Nitro Derivatives of Benzene and Aminobenzene

doi: 10.1088/1674-0068/16/5/337-338

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.

SongHuaju, Yu Baiheng, XiaoHeming. Theab initioConfirmation of“the Principle of the Smallest Bond Order”———Nitro Derivatives of Benzene and Aminobenzene[J]. Chinese Journal of Chemical Physics , 2003, 16(5): 337-338. doi: 10.1088/1674-0068/16/5/337-338
Citation: SongHuaju, Yu Baiheng, XiaoHeming. Theab initioConfirmation of“the Principle of the Smallest Bond Order”———Nitro Derivatives of Benzene and Aminobenzene[J]. Chinese Journal of Chemical Physics , 2003, 16(5): 337-338. doi: 10.1088/1674-0068/16/5/337-338

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