Designing new Togni reagents by computation

Heming Jiang; Tian Yu Sun; Ying Chen; Xinhao Zhang; Yun Dong Wu; Yaoming Xie; Henry F. Schaefer

doi:10.1039/c9cc01320b

Designing new Togni reagents by computation

Heming Jiang
, Tian Yu Sun
, Ying Chen
, Xinhao Zhang^*
, Yun Dong Wu
, Yaoming Xie
, Henry F. Schaefer

^*Corresponding author for this work

Research output: Contribution to journal › Journal Article › peer-review

19 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	5667-5670
Number of pages	4
Journal	Chemical Communications
Volume	55
Issue number	39
DOIs	https://doi.org/10.1039/c9cc01320b
Publication status	Published - 2019
Externally published	Yes

Bibliographical note

Publisher Copyright:
© 2019 The Royal Society of Chemistry.

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title = "Designing new Togni reagents by computation",

abstract = "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.",

author = "Heming Jiang and Sun, \{Tian Yu\} and Ying Chen and Xinhao Zhang and Wu, \{Yun Dong\} and Yaoming Xie and Schaefer, \{Henry F.\}",

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year = "2019",

doi = "10.1039/c9cc01320b",

language = "English",

volume = "55",

pages = "5667--5670",

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AU - Jiang, Heming

AU - Sun, Tian Yu

AU - Chen, Ying

AU - Zhang, Xinhao

AU - Wu, Yun Dong

AU - Xie, Yaoming

AU - Schaefer, Henry F.

PY - 2019

Y1 - 2019

N2 - 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.

AB - 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.

UR - https://openalex.org/W2941425616

UR - https://www.webofscience.com/wos/woscc/full-record/WOS:000468401700028

U2 - 10.1039/c9cc01320b

DO - 10.1039/c9cc01320b

M3 - Journal Article

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SN - 1359-7345

VL - 55

SP - 5667

EP - 5670

JO - Chemical Communications

JF - Chemical Communications

IS - 39

ER -

Designing new Togni reagents by computation

Abstract

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