Computational Study on Correlation of Gas-Phase Proton Macroaffinities of some Cu(II) Complexes with their Measured Formation Constants in Solution

A computational study on first protonation step of a series of Cu(II) complexes with general formula {Cu(N[(CH2)nNH2][(CH2)mNH2][(CH2)pNH2])2+(H2O) } (n=m=p=2, tren; n=3, m=p=2, pee; n=m=3 p=2, ppe, n=m=p=3 tpt, n=2, m=3, p=4, epb; and n=m=3, p=4, ppb) is reported. For the first time, two kinds of our recently published definitions for gas-phase proton affinities of polybasic ligands, “proton microaffinity” and “proton macroaffinity ” have been extended to their metal complexes