Effects of Solvation on One- and Two-Photon Spectra of Coumarin Derivatives: A Time-Dependent Density Functional Theory Study (Postprint).

摘要

We report one- and two-photon absorption excitation energies and cross sections for a series of 7-aminocoumarins using time-dependent density functional theory with various basis sets and functionals, including exchange- correlation functionals using the Coulomb-attenuating method, to evaluate their performance in the gas phase and in solvents. Except for the results of one functional, the computed one-photon excitation energies and transition dipole moments are in good agreement with experiment. The range of errors obtained from various functionals is discussed in detail. The relationship of donor and acceptor groups with the one- and two-photon resonances and intensities is also discussed.