TY - JOUR TI - TD-DFT study on the charge-transfer excitations of anions possessing double or triple bonds AU - Kozłowska, Justyna AU - Wielgus, Małgorzata AU - Bartkowiak, Wojciech T2 - Computational and Theoretical Chemistry AB - 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. DA - 2013//15/Czerwiec PY - 2013 DO - 10.1016/j.comptc.2013.03.028 DP - ScienceDirect VL - 1014 SP - 49 EP - 55 J2 - Comp. Theo. Chem. SN - 2210-271X UR - http://www.sciencedirect.com/science/article/pii/S2210271X13001394 Y2 - 2015/10/09/07:42:06 KW - Anion KW - Charge-transfer KW - Exchange–correlation functionals KW - Excitation energy KW - Gas-phase spectrum KW - TD-DFT ER -