Thermodynamic and structural studies of newly prepared CT complex between pyrazole as a donor and salicylic acid as acceptor at various temperatures in ethanol

摘要: Abstract The equimolar mixture of salicylic acid and pyrazole was prepared to form the charge transfer complex (CTC), crystallization done by a slow evaporation method, which gave white rod-shaped crystals. crystal structure shows that hydrogen bonding occurs aromatic atom from nitro groups is characterized using SCXRD. Various techniques have been utilized describe complex, for example, UV–visible FTIR spectroscopy. shift in wavenumber shown CT compared with its reactants spectra. Further, stoichiometry determined spectroscopy at different temperatures ranging between 25°C 45 °C making ratio utilizing straight-line method known as Benesi-Hildebrand equation, found be 1:1 our study. thermodynamic physical parameters were evaluated, such oscillator strength (f), transition dipole moment (μEN), molar extinction coefficient (eCT), energy interaction (ECT), stability constant (KCT). Other like Gibbs free (ΔG°), entropy (ΔS) enthalpy (ΔH), calculated equation given Van’t Hoff. SA PyR visualized via N+—H···O− bonding. TG/DTA studies reveal information about CTC function temperature. In addition, analysis intermolecular interactions stabilize packing performed Hirshfeld surfaces their associated 2D fingerprint plots. Molecular docking also total binding of −198.53 kcal mol−1 B-DNA.