Quantum Chemistry Research On The Structures And Properties Of Adamantane And Tetrahedrane Energetic Derivatives

The structures and properties of many ploynitroadamantanes and polycyanoadman -tanes are calculated systematically with density functional theory (DFT) and semi-empirical MO (AMI, PM3, MNDO and MINDO/3) methods. Optimized molecular geometries, electronic structures and some thermodynamic properties have been obtained. The accurate HOFs for the title compounds are calculated by means of the designed isodesmic reactions at DFT-B3LYP/6-31G* level, and the adamantane skeleton has not been broken (i.e. choosing adamantane as a reference compound) to produce more accurate and reliable results. It is found that the HOFs from PM3 calculation are close to the corresponding HOFs from B3LYP/6-31G* calculation results. The relations between HOFs and molecular structures are discussed. The results show that ploynitrodamantane and polycyanoadmantane are the new generation explosives with high potentials and exploitable values. In addition, the structures and properties for many ploynitrotetrahedranes and polycyanotetrahedranes with density functional theory (DFT) and semi-empirical MO (AMI, PM3, MNDO and MINDO/3) methods are also calculated. We discuss their properties as we have done for adamantane derivatives. The calculate results of the tetrahedrane and its derivatives may play an important role in the synthesis of the tetrahedrane and its derivatives.