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

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F20%3A73601799" target="_blank" >RIV/61989592:15310/20:73601799 - isvavai.cz</a>

  • Result on the web

    <a href="https://pubs.acs.org/doi/pdf/10.1021/acssuschemeng.9b04082" target="_blank" >https://pubs.acs.org/doi/pdf/10.1021/acssuschemeng.9b04082</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1021/acssuschemeng.9b04082" target="_blank" >10.1021/acssuschemeng.9b04082</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

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

  • Original language description

    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 (similar to 99%) at room temperature in a short reaction time of 30 min.

  • Czech name

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • OECD FORD branch

    10403 - Physical chemistry

Result continuities

  • Project

  • Continuities

    N - Vyzkumna aktivita podporovana z neverejnych zdroju

Others

  • Publication year

    2020

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    ACS Sustainable Chemistry &amp; Engineering

  • ISSN

    2168-0485

  • e-ISSN

  • Volume of the periodical

    8

  • Issue of the periodical within the volume

    6

  • Country of publishing house

    US - UNITED STATES

  • Number of pages

    11

  • Pages from-to

    2350-2360

  • UT code for WoS article

    000514488600003

  • EID of the result in the Scopus database

    2-s2.0-85078541989