Molecular structure, electronic structure and heats of formation of explosive sensitizers

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

来源：Acta Physico - Chimica Sinica, 2007, 23(2): 192-197.

DOI：10.1016/S1872-1508(07)60015-1

• explosive sensitizers
• Mulliken population
• frontier orbital energy
• heat of formation (HOF)
• isodesmic reaction

Quantum chemical calculations at the HF/6-31G* and B3LYP/6-31G* levels have been carried out on five explosive sensitizers: ethyl nitrate (EN), n-propyl nitrate (NPN), isopropyl nitrate (IPN), 2-ethylhexyl nitrate (EHN), and tetraethylene glycol dinitrate (TEGDN). Theoretical studies have yielded a wealth of quantum chemical information on the molecular geometries, electronic structures, and energies of the title compounds. On the basis of the Mulliken populations and bond lengths, the O-2-N-3, fission is acceptable. Charge distribution analysis indicated that the five nitrates produced NO2 gas during the dissociation of the O-2-N-3, weak bond. The relative thermal stability ordering of the five nitrates was estimated on the basis of the frontier orbital energy (E-HOMO, E-LUMO) and the energy gap (Delta E). The heats of formation (HOFs) of the five sensitizers, EN, IPN, NPN, EHN, and TEGDN, were calculated from the isodesmic reactions and were -155.972, -190.896, -1,75.279, -272.376, and -790.733 kJ (.) mol(-1), respectively.

• 出版日期2007-2
• 单位南京理工大学