Facile Combined Experimental and Computational Study: G-C3N4@PDMS-Assisted Knoevenagel Condensation Reaction under Phase Transfer Conditions

Priti Sharma, Dinesh K. Patel, Srinivasu Kancharlapalli, Shlomo Magdassi*, Yoel Sasson

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

10 Scopus citations


A new recyclable g-C3N4@PDMS heterogeneous catalyst has been developed as an efficient catalyst with an appreciable reactivity toward Knoevenagel condensation in the presence of crown ether (PTC). Here, a two-dimensional (2D) printed g-C3N4@PDMS heterogeneous catalyst opens the gate of possibility for high mechanical strength with the possibility of an appreciable recyclability. Various performed parameter studies clarify that g-C3N4 active sites exclusively enhance the cinnamic acid synthesis under mild reaction conditions. To explore the molecular mechanism of the condensation reaction over the heterogeneous catalyst surface, a systematic density functional theory-based computational study has been carried out. g-C3N4 material-based model substrate consisting of amine active sites has been considered for modeling the condensation reaction. The reaction energy profile for the condensation reaction between benzaldehyde and para-nitrotoluene on model substrate has been analyzed. The g-C3N4@PDMS catalyst is reused for several runs without loss in reaction rate, evidently due to the g-C3N4 active site being effectively implanted with highly resistant poly(dimethylsiloxane) (PDMS) layer. Recycled g-C3N4@PDMS heterogeneous 2D film characterization studies, viz., X-ray diffraction, X-ray photoelectron spectroscopy, and Fourier transform infrared spectroscopy, confirm that the active site and molecular structure are well preserved even after multiple reaction cycles. Various reactants were screened using the heterogeneous g-C3N4@PDMS catalyst, exhibiting an appreciable product yield (∼99%) at room temperature in a short reaction time of 30 min.

Original languageAmerican English
Pages (from-to)2350-2360
Number of pages11
JournalACS Sustainable Chemistry and Engineering
Issue number6
StatePublished - 17 Feb 2020

Bibliographical note

Publisher Copyright:
© 2019 American Chemical Society.


  • Knoevenagel condensation
  • PDMS
  • density functional theory (DFT)
  • g-CN
  • heterogenous catalyst
  • recyclable


Dive into the research topics of 'Facile Combined Experimental and Computational Study: G-C3N4@PDMS-Assisted Knoevenagel Condensation Reaction under Phase Transfer Conditions'. Together they form a unique fingerprint.

Cite this