TD-DFT study on the charge-transfer excitations of anions possessing double or triple bonds

Time-dependent density functional theory calculations, employing generalized gradient approximation (GGA), global hybrids (GH) as well as range-separated hybrid (RSH) functionals, have been carried out to determine the electronic excitation energies of p-nitrophenolate anions. The gas-phase electronic spectra of the investigated compounds were compared with recently reported experimental data (M.-B.S. Kirketerp et al., ChemPhysChem, 11 (2010) 2495–2498). The best agreement with experimental data was achieved with the pure functionals.