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<p>Herein, we have developed a graphitic carbon nitride (g-C<sub>3</sub>N<sub>4</sub>) base catalyst via novel and environment-benign thermal method by treatment on melamine. The synthesized g-C<sub>3</sub>N<sub>4</sub> base catalyst was characterized through various techniques including powder XRD, FTIR, TGA, SEM, EDX, UV–visible spectroscopy and BET analysis. The catalytic potency of g-C<sub>3</sub>N<sub>4</sub> was evaluated in multicomponent reactions, particularly in Knoevenagel reactions for Pyrano [2, 3-d] pyrimidine formation. The result achieved in the current organic transformation demonstrates the high catalytic efficiency of g-C<sub>3</sub>N<sub>4</sub> catalyst in Knoevenagel condensation. Moreover, the electron-donating and electron-withdrawing substituent effects on energy changes were investigated by quantum chemistry calculations including density functional theory (DFT studies). Additionally, DFT studies were also employed to study the optimized structure of the catalyst and derivatives, revealing key information on HOMO–LUMO energy levels, global reactivity descriptors, molecular electrostatic potential, contour analysis and DOS (Density of States) diagrams. The recyclability of g-C<sub>3</sub>N<sub>4</sub> catalyst was analysed, confirming its sustainable use in multiple reaction cycles without significant loss of activity. These findings underline the significance of g-C<sub>3</sub>N<sub>4</sub> as a versatile and recyclable catalyst in organic transformations, paving the way for future advancements in green and sustainable chemistry.</p> Graphic abstract <p></p>

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Catalytic performance of g-C3N4 for pyrano [2, 3-d] pyrimidines formation: a combined experimental and DFT approach

  • 期刊论文

  • 发表日期：

    2025年8月23日

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  • Aarti V. Belambe,
  • Dnyaneshwar P. Gholap,
  • Rohini R. Suradkar,
  • Machhindra K. Lande

摘要

Herein, we have developed a graphitic carbon nitride (g-C3N4) base catalyst via novel and environment-benign thermal method by treatment on melamine. The synthesized g-C3N4 base catalyst was characterized through various techniques including powder XRD, FTIR, TGA, SEM, EDX, UV–visible spectroscopy and BET analysis. The catalytic potency of g-C3N4 was evaluated in multicomponent reactions, particularly in Knoevenagel reactions for Pyrano [2, 3-d] pyrimidine formation. The result achieved in the current organic transformation demonstrates the high catalytic efficiency of g-C3N4 catalyst in Knoevenagel condensation. Moreover, the electron-donating and electron-withdrawing substituent effects on energy changes were investigated by quantum chemistry calculations including density functional theory (DFT studies). Additionally, DFT studies were also employed to study the optimized structure of the catalyst and derivatives, revealing key information on HOMO–LUMO energy levels, global reactivity descriptors, molecular electrostatic potential, contour analysis and DOS (Density of States) diagrams. The recyclability of g-C3N4 catalyst was analysed, confirming its sustainable use in multiple reaction cycles without significant loss of activity. These findings underline the significance of g-C3N4 as a versatile and recyclable catalyst in organic transformations, paving the way for future advancements in green and sustainable chemistry.

Graphic abstract