Abstract

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.

摘要

通过在常规加热条件下使芳基磺酰氯与H-膦酸酯反应，将CuFe ₂ O ₄磁性纳米颗粒用作一锅硫代磷酸酯合成的催化剂体系。这是在无碱和无溶剂条件下合成硫代磷酸盐的极其有效且绿色的方法。在优化的反应条件下，在短时间内以良好的产率获得了各种硫代磷酸盐。催化剂可以很容易地通过外部磁场从反应中循环利用，并再次用于下一次运行。在这项研究中，TD-DFT B3LYP / 6-31 + G（d）的计算与实验结果非常吻合。硫代磷酸酯的实验和理论紫外可见吸收光谱的比较已执行3k；在最大吸收下显示出很小的蓝移（仅约2 nm）。这项工作的目的是研究硫代磷酸盐化合物的最佳方法和基础。因此，可以在理论研究中对这些化合物进行预测。