Macroscopic pKa Calculations for Fluorescein and Its Derivatives.


This study describes the calculation of the microscopic dissociation and tautomerization constants of fluorescein and its derivatives, 2',7'-dichlorofluorescein (DCF) and 2',7'-difluorofluorescein (DFF), in an aqueous environment. In vacuo free energies were obtained using complete basis set (CBS) and DFT-based methods, while free energies of solvation were… (More)
DOI: 10.1021/ct600235y

Cite this paper

@article{Krl2006MacroscopicPC, title={Macroscopic pKa Calculations for Fluorescein and Its Derivatives.}, author={Marcin Kr{\'o}l and Marta Wrona and Christopher S. Page and Paul A. Bates}, journal={Journal of chemical theory and computation}, year={2006}, volume={2 6}, pages={1520-9} }