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2000
Volume 22, Issue 8
  • ISSN: 1570-1786
  • E-ISSN: 1875-6255

Abstract

Cerium oxide nanoparticles have demonstrated their effectiveness as recyclable and efficient catalysts in synthesising 2,4,5 trisubstituted imidazole derivatives. Several approaches, such as IR, 1H-NMR, 13C-NMR, and mass spectrometry techniques, characterize the structures of the obtained compounds. This synthetic method incorporates several merits, including easy operational conditions, moderate time requirements, cost-effectiveness, absence of by-products, and high yield. In this study, the optimal yield was achieved with a cerium oxide concentration of 10 mol% in an ethanol medium maintained at a temperature of 80 °C for 120 to 180 minutes. To describe the molecular geometry, global reactive descriptors, MEP, and computational analyses were carried out by the DFT method with a basis set of B3LYP/ 6–31 G (d, p). It was observed that compound was found to possess a larger energy gap due to a low degree of electronic conjugation compared to the other synthesised compounds. Based on the results obtained from the study of NLO properties, it was evident that compound manifested first-order hyperpolarizability 11 times more significant than the standard urea. NBO analysis confirmed that in all compounds, greater stability was achieved due to intramolecular charge transfer.

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2025-09-04

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Facile CeO2 Nanoparticles Catalysed the Synthesis of a Series of 2,4,5-Trisubstituted Imidazole Derivatives and their DFT Studies for NLO Application
Lett. Org. Chem. 22, 642 (2025); https://doi.org/10.2174/0115701786362014250102043411
/content/journals/loc/10.2174/0115701786362014250102043411
/content/journals/loc/10.2174/0115701786362014250102043411
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This section detailed the synthesis of 2,4,5-trisubstituted imidazole compounds and their characterisation using several spectroscopic approaches, including IR spectroscopy, (1H and 13C) NMR, and HR-MS. The synthesised compounds were evaluated for NLO properties. The global reactivity parameters were examined using the computational technique.

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  • Article Type:     Research Article
Keyword(s): 2,4,5-trisubstituted imidazole; Cerium dioxide; computational chemistry; DFT; material science; multi-component reaction; nano catalyst; NLO

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