A theoretical investigation on pyrolysis mechanism and impact sensitivity of nitro derivatives of benzene and aminobenzenes

作者：Wang Gui Xiang^*; Gong Xue Dong; Xiao He Ming

来源：Acta Chimica Sinica, 2008, 66(7): 711-716.

• nitro derivative of benzene and aminobenzene
• density functional theory
• the static theoretical index
• the kinetic theoretical index
• pyrolysis mechanism
• impact sensitivity

Nitro derivatives of benzene and aminobenzenes were optimized to obtain their molecular geometries and electronic structures at the DFT-B3LYP/6-31G* level. Using the unrestricted B3LYP/6-31G* method, bond dissociation energies (BDE) for all kinds of bonds were calculated. The UHF-PM3 MO method was employed to evaluate the thermolysis activation energies of trigger bond C-NO(2). The static theoretical indexes (the Mulliken bond population, the gap between the frontier orbital energies and the net charge of the nitro group) and kinetic theoretical indexes (BDE and E(a)) illustrate the pyrolysis mechanism and were correlated with the experimental impact sensitivity. Using SPSS program, the static and kinetic theoretical indexes were related with each other. And it was indicated that they can be used to promise the pyrolysis mechanism of the title compounds and the magnitude of impact sensitivity.

• 出版日期2008-4-14
• 单位南京理工大学