Theoretical study of stability and charge-transport properties of coronene molecule and some of its halogenated derivatives: A path to ambipolar organic-based materials?

摘要: We have carefully investigated the structural and electronic properties of coronene some its fluorinated chlorinated derivatives, including full periphery substitution, as well preferred orientation non-covalent dimer structures subsequently formed. paid particular attention to a set methodological details, first obtain single-molecule magnitudes accurately possible, next use modern dispersion-corrected methods tackle corresponding non-covalently bound dimers. Generally speaking, this class compounds is expected self-assembly in neighboring π-stacks with stabilization energies ranging from –20 –30 kcal mol−1 at close distances around 3.0–3.3 A. Then, further step, we also calculated hole electron transfer rates suitable candidates for ambipolar materials, charge mobility values, which are known critically depend on supramolecular organization samples. For per-fluorinated coronene, found high values their hopping rates, although slightly smaller latter due an increase (decrease) reorganization (electronic couplings).