| Summary: | The molecular complexes between barbituric acid (BU) and chloranilic acid (ChA) over graphitic nitride (g-C<sub>3</sub>N<sub>4</sub>) are investigated. The molecular complexes and the nanocomposite were investigated both in solid state and in methanol. The solid complexes and the corresponding nanocomposite were investigated using FTIR, TGA, and UV-Vis spectroscopy. The structures were explored using DFT calculations using wB97XD/ and def2-TZVP basis set. The DFT calculations revealed the formation of hydrogen-bonded complexes, which initiate the proton transfer from ChA to BU. Immobilization of the BUChA complex over the g-C<sub>3</sub>N<sub>4</sub> sheet was stabilized by weak non-covalent interactions, such as π–π interactions. g-C<sub>3</sub>N<sub>4</sub> facilitated the charge transfer process, which is beneficial for different applications.
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