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Article Dans Une Revue Crystals Année : 2021

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

Gaber Mersal
  • Fonction : Auteur
Mohamed Ibrahim
  • Fonction : Auteur
Mohammed Amin
  • Fonction : Auteur
Amine Mezni
Sarah Alharthi
  • Fonction : Auteur
Rabah Boukherroub
Hamdy El-Sheshtawy

Résumé

The molecular complexes between barbituric acid (BU) and chloranilic acid (ChA) over graphitic nitride (g-C3N4) 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-C3N4 sheet was stabilized by weak non-covalent interactions, such as π–π interactions. g-C3N4 facilitated the charge transfer process, which is beneficial for different applications.
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hal-03441462 , version 1 (02-06-2022)

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Gaber Mersal, Mohamed Ibrahim, Mohammed Amin, Amine Mezni, Nasser Mostafa, et al.. Facile Charge Transfer between Barbituric Acid and Chloranilic Acid over g-C3N4: Synthesis, Characterization and DFT Study. Crystals, 2021, 11 (6), pp.636. ⟨10.3390/cryst11060636⟩. ⟨hal-03441462⟩
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