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231225s2021 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.26469
|2 doi
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|a eng
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|a Sun, Tian-Yu
|e verfasserin
|4 aut
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|a Revisiting the effect of f-functions in predicting the right reaction mechanism for hypervalent iodine reagents
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|c 2021
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|a Text
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|a ƒaComputermedien
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|a ƒa Online-Ressource
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|a Date Revised 29.01.2021
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2020 Wiley Periodicals LLC.
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|a 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 IX (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. Our findings may be helpful for theoretical chemists to appropriately study the reaction mechanism of hypervalent iodine reagents
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|a Journal Article
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|a Chen, Kai
|e verfasserin
|4 aut
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|a Zhou, Huakang
|e verfasserin
|4 aut
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| 700 |
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|a You, Tingting
|e verfasserin
|4 aut
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| 700 |
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|a Yin, Penggang
|e verfasserin
|4 aut
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| 700 |
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|a Wang, Xiao
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 42(2021), 7 vom: 15. März, Seite 470-474
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|x 1096-987X
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| 773 |
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|g volume:42
|g year:2021
|g number:7
|g day:15
|g month:03
|g pages:470-474
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|u http://dx.doi.org/10.1002/jcc.26469
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