Effect of halogen substitution on the electronic and optical behavior of C₁₆H₁₀X₂O₂(X = F, cl, Br and I) organic semiconductors

Structural characterization

The crystal structures of the (2E)−1,4-bis(4-halophenyl)but-2-ene-1,4-dione compounds (C₁₆H₁₀ × ₂O₂, where X = F, Cl, Br, I) were investigated using first-principles calculations based on density functional…