Computational Studies of the Synthesis of Decaborane with Olefins

Abstract

Inertial Confinement Fusion (ICF) is an effective way to achieve nuclear fusion. In ICF, boron carbide ceramics are a crucial material to prepare targets due to its high neutron capture section, high hardness, and thermal stability. A common way to prepare boron carbide is the precursor transformation method, which can overcome the difficulty in the shaping of ceramics. Decaborane and olefins are reaction materials to prepare the precursor. However, the mechanism of the reaction is not clear now, and few studies on computational chemistry have been published in this area. In this research, the semi-empirical method of quantum mechanics and Molecular Dynamics in Hyperchem8.0 were used to optimize molecules in geometry. Formation enthalpy, bond energy, bond length and angle were calculated to explain experimental patterns. The optimized data is consistent with some typical phenomena in hydroboration and ring-opening metathesis polymerization. It demonstrates that those computational methods in Hyperchem8.0 can be applied to interpret and predict relevant reactions. In addition, this explanation provides a theoretical foundation for future synthesis on polyborane precursor.