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Abstract This work has been carried out to investigate the: Spectrophotometric determination of the psychoactive drug melatonin in its pure form and different pharmaceutical preparation via charge transfer reaction formation with the s- acceptor 2,3-dichloro-5,6-dicyano-p-benzoquinone (DDQ) and also via oxidation-reduction reaction with Fe(III) solution by using potassium ferricyanide (K [FeIII(CN) ]) reagent. 3 6 2- Elucidation of the chemical structure of the formed charge transfer complex via elemental analysis, IR, 1H NMR and mass spectra . Studying the thermal properties of the formed complex and calculation of its kinetic thermodynamic parameters and studying some of its bioactivity. Carrying out of Density Functional Theory (DFT) and Time- Dependent Density Functional Theory (TD-DFT) calculations for the formed complex |