Excited-State Hydrogen Bonding Dynamics of Hydrogen-Bonded Clusters Formed by of Coumarin Derivatives in Aqueous Solution: A Time-Dependent Density Functional Theory Study
Abstract:The time-dependent density functional theory and the density functional theory are used to investigate the nature of hydrogen bonds formed by the derivative of the coumarin (TFKC) and the water molecules. The ground-state geometry optimizations, electronic excited energies and corresponding oscillation strengths for the TFKC monomer, the hydrogen-bonded TFKC-Water (HBA) dimer, TFKCWater (HBB) dimer and TFKC-2Water complex are calculated. We find that, upon photoexcitation, the weaker hydrogen bond in the groun… Show more
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