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UV–vis electronic absorption spectroscopy was used to investigate the new molecular charge transfer complex (CTC) interaction between electron donor O -phenylenediamine (OPD) and electron acceptor 2,3-dichloro-5,6-dicyano- p -benzoquinone (DDQ). The CTC solution state analysis was carried out by two different polarities. The stoichiometry of the prepared CTC was determined by using Job’s, photometric, and conductometric titration methods and was detemined to be 1:1 in both solvents (at 298 K). The formation constant and molar extinction coefficient were determined by applying the modified (1:1) Benesi–Hildebrand equation. The thermodynamic parameter Δ G ° result indicated that the charge transfer reaction was spontaneous.The stability of the synthesized CTC was evaluated by using different spectroscopic parameters like the energy, ionization potential, oscillator strength, resonance energy, dissociation energy, and transition dipole moment. The synthesized solid CTC was characterized by using different analytical methods, including elemental analysis, Fourier transform infrared, nuclear magnetic resonance, TGA-DTA, and powder X-ray diffraction. The biological evolution of the charge transfer (CT) complex was studied by using DNA binding and antibacterial analysis. The CT complex binding with calf thymus DNA through an intercalative mode was observed from UV–vis spectral study. The CT complex produced a good binding constant value (6.0 × 10 5 L.mol –1 ). The antibacterial activity of the CT complex shows notable activity compared to the standard drug, tetracycline. These results reveal that the CT complex may in future be used as a bioactive drug. The hypothetical DFT estimations of the CT complex supported the experimental studies.

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