Dipartimento di Chimica e Chimica Industriale, via Risorgimento 35, 56126 Pisa, Italy.
Phys Chem Chem Phys. 2010 Feb 28;12(8):1958-62. doi: 10.1039/b921204c. Epub 2010 Jan 21.
The regioselectivity of copper(I)-catalyzed synthesis of 1,2,3-triazoles in dabco-based ionic liquids has been investigated at the DFT level using a supermolecular approach. The analysis of the theoretical results shows that the coordination ability of the ionic liquid (IL) anion to copper(I) catalyst and to all the other species containing the copper (intermediates and transition states) can significantly affect product distribution. Possible catalyst sequestering effects and the ability to stabilize selectively new intermediate species have been envisaged, as probable mechanisms throughout IL anions can affect copper catalyzed reactions inside performed.
采用超分子方法，在 DFT 水平上研究了铜（I）催化 1,2,3-三唑合成的区域选择性。理论结果分析表明，离子液体（IL）阴离子对铜（I）催化剂以及包含铜的所有其他物质（中间体和过渡态）的配位能力，可显著影响产物分布。可以设想可能的催化剂隔离作用以及选择性稳定新中间体的能力，因为在进行的 IL 阴离子可能影响铜催化反应的过程中，这些都是可能的机制。
