Designing new Togni reagents by computation
2019
JiangHeming Jiang, Tian-Yu Sun and Ying Chen contributed equally.Institutions a and b contributed equally to this work. Heming | Sun, Tian-Yu | Chen, Ying | Zhang, Xinhao | Wu, Yun-Dong | Xie, Yaoming | Schaefer, Henry F.
New trifluoromethylating reagents are designed via computational studies inspired by Togni's experimental research. Trans influence and steric effects are important for this rational design. We have found that the Togni derivative with X = SO₂ is the best choice based on its high reactivity and its potential synthesis.
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