Quantum chemical investigation of the ground- and excited-state acidities of a dihydroxyfuranoflavylium cation

Computational investigation of explicit solvent effects and specific interactions of hydroxypyrene photoacids in acetone, DMSO, and water

“…69–73 However, the significant efforts to obtain at the TDDFT level, both directly using a thermodynamic cycle or approaches based on correcting ground-state p K a values (like this work), should be noted as well. 74–81 Furthermore, that study (in DMSO) revealed some interesting insights into the origin of photoacidity of these systems, but fully remained within the implicit solvation picture, thus neglecting any explicit solvent effects on Δp K a .…”