Facile Charge Transfer between Barbituric Acid and Chloranilic Acid over g-C3N4: Synthesis, Characterization and DFT Study

The molecular complexes between barbituric acid (BU) and chloranilic (ChA) over graphitic nitride (g-C3N4) are investigated. the nanocomposite were investigated both in solid state methanol. corresponding using FTIR, TGA, UV-Vis spectroscopy. structures explored DFT calculations wB97XD/ def2-TZVP basis set. revealed formation of hydrogen-bonded complexes, which initiate proton transfer from ChA to BU. Immobilization BUChA complex g-C3N4 sheet was stabilized by weak non-covalent interactions, such as π–π interactions. facilitated charge process, is beneficial for different applications.