Donor-acceptor complex of 1-benzoylpiperazine with p-chloranil: Synthesis, spectroscopic, thermodynamic and computational DFT gas phase/PCM analysis

摘要: Abstract A new charge transfer (CT) complex is formed between the n- and π -donor 1-Benzoylpiperazine (1-BNZP) with - acceptor p-chloranil (CHL). The CT-interaction characterized in defined polar solvent (acetonitile: ACN) at different temperatures. 1:1 composition of CT proved. Benesi-Hildebrand method used to find stability constant (KCT) molar extinction coefficient (e). more suggested from observed results. thermodynamic parameters (ΔH° ΔS°) were calculated by using Van't Hoff plot. From these values, formation process found be endothermic spontaneous. FT-IR study gives information about stretching frequencies mono substituted product complex. TGA-DTA for thermal product. Morphology estimate size structure EDX spectrum elemental analysis stoichiometric ratio. Theoretical investigation DFT TD-DFT also supports experimental work. C=O bond length CHL increases on complexation 1-BNZP along significant amount donor acceptor. HOMO-LUMO computation protonated form suggests a via inner sigma ( σ )