Synthesis, spectral, thermal and theoretical studies of Cu(II) complexes with 3-[4′-dimethylaminophenyl]-1-(2-pyridyl)prop-2-en-1-one (DMAPP)

Cu(II) complexes of 3-[4′-dimethylaminophenyl]-1-(2-pyridyl) prop-2-en-1-one (DMAPP) are prepared and characterized by elemental analysis as well as spectral studies (IR and UV–vis), ESR, magnetic susceptibilities and thermal studies. The effect of different alcoholic solvents as well as the temperature on the complex formation is studied. The effect of Cu(II) ion on the emission spectrum of the free chalcone is also assigned. The stoichiometry, stability constant, absorption maximum and molar absorptivity of the metal complexes as well as the effect of pH, temperature on complex formation are determined spectrophotometrically. Adherence to Beer’s law and Ringbom optimum concentration ranges are determined. The thermal decomposition of the metal complexes is studied by TGA technique. The kinetic parameters like activation energy, pre-exponential factor and entropy of activation are estimated. The structure of complexes was energetically optimized through molecular mechanics applying MM+ force field coupled with molecular dynamics simulation.