Prediction study of structural, electronic and optical properties of 4CHBrO Bis (m-bromobenzoyl) methane crystals.

By first-principles calculations with density functional theory and a pseudopotential approach, the structural, electronic, and optical properties of the anhydrous 4CHBrO Bis (2-Bromobenzoyl) Methane crystals in (N°60) and (N°14) space group are investigated. All computations are determined by a generalized gradient approximation, local density approximation and an ultra-soft pseudopotential. The calculated equilibrium parameters are in good agreement with their available experimental data.