Theoretical studies on the first proton macroaffinity of Ni(ii), Cu(ii), Zn(ii) and Cd(ii) complexes of four triazacycloalkanes ([X]ane N3, X = 9–12): good correlations with the formation constants in solution†
Abstract
A theoretical study on the first protonation step of Ni(II), Cu(II), Zn(II) and Cd(II) complexes of some triazacycloalkanes with general formula [X]ane N3 (X = 9–12) is reported. The calculations were performed at DFT (B3LYP) level of theory, using LanL2DZ basis set. The DFT calculations were performed again using DZVP2 basis set for Ni(II), Cu(II) and Zn(II) complexes and DZVP for Cd(II) complexes. Once again, two kinds of our recently published definitions for gas-phase