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(Upper) Ligands screened in DFT calculations. The short names are given in the parentheses. (Lower) Gibbs free energy of reaction in pH 0 aqueous solution at 298 K as a function of HOMO energy of ligand in vacuum (in the inset are the HOMO orbital of 4-picoline and the HOMO - 1 orbital of phthalazine calculated with DFT).
