A theoretical study of explosive sensitizers

作者：Zeng Xiu Lin^*; Chen Wang Hua; Liu Jia Cong

来源：Structural Chemistry, 2007, 18(1): 81-86.

DOI：10.1007/s11224-006-9129-7

• explosive sensitizers
• DFT
• Mulliken populations
• charge distribution
• frontier orbital energy (E-HOMO center dot E-LUMO)

Quantum chemical calculations at the HF/631G* and B3LYP/6-31G* levels have been performed on five explosive sensitizers, ethyl nitrate (EN), n-propyl nitrate (NPN), isopropyl nitrate (IPN), 2-ethylhexyl nitrate (EHN) and tetraethylene glycol dinitrate (TEGDN). Theoretical study has made a detailed molecular-level investigation of the title compounds. Based on the Mulliken populations and bond lengths, the fission of the O-2-N-3 can be acceptable reasonably. Charge distribution analysis indicates that the five nitrates produce NO2 gas during the dissociation of the O-2-N-3 weak bond. We also order the relative thermal stability of five nitrates on the basis of frontier orbital energy (E-HOMO, E-LUMO) and energy gap (Delta E = E-HOMO-E-LUMO).

• 出版日期2007-2
• 单位南京大学