Unlocking the electronic genome of halogenobenzenes.

The drive to develop new organic materials for use in optoelectronic devices has created the need to understand the fundamental role functionalization plays concerning the electronic properties of conjugated molecules. Here density functional theory (DFT) is used to investigate how the HOMO-LUMO gaps of halogenobenzenes are affected as a function of substituent size, position, electronegativity, ionization potential, and polarizability. A detailed molecular orbital analysis is also provided.