Quantum-Chemical Calculations of the Tautomeric Forms of 3-Phenylazopentane-2,4-Dione and the Thermodynamic Parameters of Complexation Between Its Isomers and Some Metals in Aqueous Ethanol

摘要

MO LCAO calculations in the Huckel approximation of the tautomeric(azo enol,oxo azo,and hydrazo)forms of 3-phenylazopentane-2,4-dione(L)revealed that the oxo azo tautomer is most reactive.The effective charges at the atoms of all the tautomers were calculated.Complexation between some metals and L in aqueous ethanol was studied by potentiometric and conductometric titration.The potentiometric data were used to calculate the standard thermodynamic functions of the complexation.