School of Chemistry and Material Science, Shanxi Normal University, 041004, Linfen, China.
J Mol Model. 2013 Sep;19(9):3491-9. doi: 10.1007/s00894-013-1885-x. Epub 2013 May 26.
A series of purine derivatives with nitramine groups are calculated by using density functional theory (DFT). The molecular theory density, heats of formation, bond dissociation energies and detonation performance are investigated at DFT-B3LYP/6-311G** level. The isodesmic reaction method is employed to calculate the HOFs of the energies obtained from electronic structure calculations. Results show that the position of nitramine groups can influence the values of HOFs. The bond dissociation energies and the impact sensitivity are analyzed to investigate the thermal stability of the purine derivatives. The calculated bond dissociation energies of ring-NHNO2 and NH-NO2 bond show that the NH-NO2 bond should be the trigger bond in pyrolysis processes. The H50 of most compounds are larger than that of CL-20 and RDX.
采用密度泛函理论（DFT）计算了一系列带有硝胺基团的嘌呤衍生物。在 DFT-B3LYP/6-311G**水平上，研究了分子理论密度、生成热、键离解能和爆轰性能。采用等电子反应方法计算了从电子结构计算中获得的 HOFs 的能量。结果表明，硝胺基团的位置会影响 HOFs 的值。分析了键离解能和撞击感度，以研究嘌呤衍生物的热稳定性。计算的环-NHNO2 和 NH-NO2 键的键离解能表明，NH-NO2 键应该是热解过程中的触发键。大多数化合物的 H50 都大于 CL-20 和 RDX。
