Theoretical study of the excitation of proflavine H-dimers in an aqueous solution: the effect of functionals and dispersion corrections
Evgeniy S. Savenko, Victor V. Kostjukov
Abstract
(monomer), which is observed experimentally for PF and is explained using the Kasha exciton theory. They alone give rise to very strong intramolecular vibrations in the spectrum of the excited dimer. The vibronic absorption spectra could only be calculated using the M062X, M06HF, and ωB97XD functionals, which had the lowest RMSD between the ground and excited states. Based on the results obtained, we recommend the CAM-B3LYP (with dispersion correction), M052X, M062X, M06HF, and ωB97XD functionals for the theoretical description of aromatic cation dimers in both the ground and excited states.
Topics & Concepts
ProflavineAqueous solutionExcitationDispersion (optics)ChemistryPhysicsChemical physicsComputational chemistryPhysical chemistryMolecular physicsQuantum mechanicsDNABiochemistryPhotochemistry and Electron Transfer StudiesSpectroscopy and Quantum Chemical StudiesElectron Spin Resonance Studies