A green and efficient route for P − S − C bond construction using copper ferrite nanoparticles as catalyst: a TD-DFT study

Matloubi Moghaddam, F ; Sharif University of Technilogy | 2020

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  1. Type of Document: Article
  2. DOI: 10.1080/10426507.2020.1833331
  3. Publisher: Taylor and Francis Ltd , 2020
  4. Abstract:
  5. Magnetic nanoparticles of CuFe2O4 were applied as catalyst system for one-pot thiophosphate synthesis via the reaction of aryl sulfonyl chlorides with H-phosphonates under conventional heating conditions. This is an extremely efficient and green method for thiophosphate synthesis under base- and solvent-free conditions. Various thiophosphates were obtained in good to excellent yields under the optimized reaction conditions in a short time. The catalyst can be easily recycled from the reaction by an external magnetic field and reused for the next run. In this study, TD-DFT B3LYP/6-31 + G(d) calculations are in good accord with the experimental results. A comparison between experimental and theoretical UV-vis absorption spectra of the thiophosphate 3k has been carried out; and a small hypsochromic shift (only ∼ 2 nm) was displayed at maximum absorption. The aim of this work is to investigate the best method and basis set for thiophosphate compounds; therefore, predictions for these compounds can be performed in theoretical studies. © 2020 Taylor & Francis Group, LLC
  6. Keywords:
  7. CuFe2O4 ; DFT ; Heterogeneous catalyst ; Sulfonyl chlorides ; Thiophosphate ; UV–visible spectroscopy
  8. Source: Phosphorus, Sulfur and Silicon and the Related Elements ; 26 October , 2020
  9. URL: https://www.tandfonline.com/doi/abs/10.1080/10426507.2020.1833331