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Revisiting the effect of f‐functions in predicting the right reaction mechanism for hypervalent iodine reagents

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  • Release time:2021-07-02

  • Impact Factor:2.976

  • DOI number:10.1002/jcc.26469

  • Journal:Journal of Computational Chemistry

  • Abstract:To understand the effect of f‐functions in predicting the right reaction mechanism for hypervalent iodine reagents, we adopt the Ahlrichs basis set family def2‐SVP and def2‐TZVP to revisit the potential energy surfaces of IBX‐mediated oxidation and Togni I's isomerisation. Our results further prove that f‐functions (in either Pople, Dunning, or Ahlrichs basis set series) are indispensable to predict the correct rate‐determining step of hypervalent iodine reagents. The f‐functions have a significant impact on the predicted reaction barriers for processes involving the IX (X = O, OH, CF3, etc.) bond cleavage and formation, for example, in the reductive elimination step or the hypervalent twist step. We furthermore explore two hypervalent twist modes that account for the different influences of f‐functions for IBX and Togni I.

  • Co-author:Huakang Zhou, Penggang Yin

  • First Author:Tian‐Yu Sun

  • Indexed by:Journal paper

  • Correspondence Author:Kai Chen*, Tingting You*, Xiao Wang*

  • Discipline:Natural Science

  • First-Level Discipline:Chemistry

  • Document Type:J

  • Volume:42

  • Issue:7

  • Page Number:470-474

  • Translation or Not:no

  • Date of Publication:2021-05-15

  • Included Journals:SCI

  • Links to published journals:https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26469


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