摘要
对迄今为止爆速最高的高能化合物六硝基六氮杂三环十二烷二酮(HHTDD)的结构和性质实现了DFT-B3LYP/CEP-31G水平的计算研究。其全优化几何构型中六员氮杂环可取椅式和船式2种构象,并以船式构象更稳定。基于集居数、自然键轨道(NBO)、分子总能量和前线轨道能量等电子结构参数对该化合物若干性质进行了探讨。尤其揭示了分子中NNO2键所表现出的最大活性。在振动分析的基础上求得273～800 K温度范围内体系的热力学性质。从理论上预测的爆速与实测值相吻合。
High explosive compound hexanitrohexaazatricyclododecanedinone with the largest explosive rate has been calculated by using the density functional theory (DFT) method at the B3LYP/CEP-31G level. There are two optimized conformational structures: chair (alpha) and boat (beta) conformations. The latter is more stable. The N-NO2 bond exhibits high reaction activity. Molecular properties are discussed on the basis of population analysis, natural bond orbital analysis, total energies and the frontier molecular orbital energies. Thermodynamic properties at 273-800K are provided. The predicted detonation velocity is in quite good agreement with the experimental value.
基金
国家自然科学基金资助项目 (10176012).
