Theoretical comparative study of promising semiconducting aromatic molecules and their fluorinated counterparts

Abstract

A systematic theoretical study using density functional theory is presented to estimate the structural, electronic and charge-transfer characteristics of representative 12 parent symmetric organic molecules and their 13 fluorinated derivatives. The structural differences were described by HOMED and HOMHED aromaticity indices. Next, the fluorination effect on the electronic structure was discussed by energies of frontier molecular orbitals, the lowest excitation energies, ionization potentials, electron affinities and reorganization energies. The role of the chemical modification on the π-stacking interaction energies and theoretical electron/hole drift mobilities were analysed for selected dimers extracted from 20 experimental X-ray structures. The obtained theoretical results were correlated and compared with the available experimental data.