1,3,5,7-四硝基金刚烷结构和性能的理论研究  

Theoretical Study on the Structure and Properties of 1,3,5,7-Tetranitroadamantane

作　　者：许晓娟[1] 肖鹤鸣[1] 居学海[1] 贡雪东[1] 

机构地区：[1]南京理工大学化学系

出　　处：《化学学报》2005年第1期27-32,F006,共7页Acta Chimica Sinica

摘　　要：在 DFT-B3LYP/6-31G*水平下求得 1,3,5,7-四硝基金刚烷的全优化分子几何和电子结构. 经简谐振动分析求得其IR 谱并作归属. 由统计热力学求得其不同温度下的热力学性质. 以非限制性半经验 MO 方法探讨其热解机理, 求得各反应通道的过渡态和活化能, 发现热解始于侧链 C—NO2 键的均裂. 还基于理论计算密度和生成热, 以 Kamlet-Jacobs方程估算其爆速和爆压.DFT-B3LYP/6-31G* method was used to obtain fully optimized molecular geometry and electronic structure of 1,3,5,7-tetranitroadamantane. The IR spectra were obtained and assigned by vibrational analysis. The thermodynamic properties were calculated by statistic thermodynamics. Pyrolysis mechanism was investigated using unrestricted Hatree-Fock model of semi-empirical MO method. getting the transition state and activation energy, and finding that the rupture of C-NO2 bond is preferential. Also. detonation velocity and detonation pressure were evaluated by means of Kamlet-Jacobs equation based on the calculated density and heat of formation.

关 键 词：B3LYP 反应通道 统计热力学 硝基 过渡态 结构和性能 BS方程 金刚烷 C-NO2键 热解机理 

分 类 号：O621[理学—有机化学]