Calculation of Electron Affinities, Ionization Potentials, and Reduction and Oxidation Potentials of Large Polycyclic Aromatic Hydrocarbons

摘要

We found that the use of DFT methods with the B3LYP and M062X functionals with moderate-sized basis sets were consistent to within 0.1 eV with what EA and IP data is known for large PAHs and smaller PAHs. Additionally, DFT-calculated solvation energies in acetonitrile permit the calculation of redox potentials that fit known experimental values at a similar level of accuracy. This gives us confidence in this methodology for predicting IPs and EAs, especially where there is no experimental data.