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Theab initioConfirmation of“the Principle of the Smallest Bond Order”———Nitro Derivatives of Benzene and Aminobenzene
SongHuaju,Yu Baiheng,XiaoHeming
Author NameAffiliation
SongHuaju Department ofChemistry, Nanjing University ofScience andTechnology, Nanjing 210094 
Yu Baiheng Department ofChemistry, Nanjing University ofScience andTechnology, Nanjing 210094 
XiaoHeming Department ofChemistry, Nanjing University ofScience andTechnology, Nanjing 210094 
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)
FundProject:
“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
摘要:
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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