Determination and comp arison of formatio n constants of bis(۴- amino-۳-penten-۲-onato) c opper(II) and nickel(II)

Information concerning the role of the metal ion in the process of chelation is of primary importance to the understanding of the nature of chemic al bonding. Equilibrium constants of the vario us comple xes, have been determined by exp erimental methods suc h as volum e metric titration [۱], potentiometric measurements [۲,۳], pH measurements w ith computer treatment of the data [۴,۵], ES R analysis [۶], spectrop hotometric measurements [۷,۸], an d distribution method [۹]. However, there is no experim ental metho d for determ ination of β-ketoamin e complexes.The aim of th is work is to calculate the formation constants of bis(۴-amino-۳-penten-۲-onato) copper(II), (Cu(APO)۲), and bis(۴- amino-۳-pen ten-۲-onato) nickel(II), Ni(APO)۲ b y DFT methods. Equilibrium cons tant is related to the standard Gibb s free ener gy change for the reaction by ΔG۰ = -RT lnKf equation. Si nce, G۰s can be obtained from Gaussian progra m,ΔG۰ and then Kf for each comple x can be ca lculated.

کلیدواژه ها:

bis(۴-amino-۳-pe nten-۲-onato ) copper(II) ، bis(۴ -amino-۳-penten-۲-onato) nickel(II) ، GAUSSIA N ۰۳ ، Form ation const ant ، B۳LYP/۶-۳۱۱G*.