Deoxyfluorination with sulfonyl fluorides: Navigating reaction space with machine learning

Matthew K. Nielsen; Derek T. Ahneman; Orestes Riera; Abigail G. Doyle

doi:10.1021/jacs.8b01523

Deoxyfluorination with sulfonyl fluorides: Navigating reaction space with machine learning

Matthew K. Nielsen, Derek T. Ahneman, Orestes Riera, Abigail G. Doyle

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

169 Scopus citations

Abstract

Through fine-tuning of reagent and base structure, sulfonyl fluorides can efficiently fluorinate diverse classes of alcohols. We show that machine learning can map the intricate reaction landscape and enable accurate prediction of high-yielding conditions for untested substrates.

Original language	English (US)
Pages (from-to)	5004-5008
Number of pages	5
Journal	Journal of the American Chemical Society
Volume	140
Issue number	15
DOIs	https://doi.org/10.1021/jacs.8b01523
State	Published - Apr 18 2018

All Science Journal Classification (ASJC) codes

General Chemistry
Biochemistry
Catalysis
Colloid and Surface Chemistry

Access to Document

10.1021/jacs.8b01523

Cite this

@article{d8a1a29c7ffb4631bd88585726a8c006,

title = "Deoxyfluorination with sulfonyl fluorides: Navigating reaction space with machine learning",

abstract = "Through fine-tuning of reagent and base structure, sulfonyl fluorides can efficiently fluorinate diverse classes of alcohols. We show that machine learning can map the intricate reaction landscape and enable accurate prediction of high-yielding conditions for untested substrates.",

author = "Nielsen, {Matthew K.} and Ahneman, {Derek T.} and Orestes Riera and Doyle, {Abigail G.}",

note = "Publisher Copyright: {\textcopyright} 2018 American Chemical Society.",

year = "2018",

month = apr,

day = "18",

doi = "10.1021/jacs.8b01523",

language = "English (US)",

volume = "140",

pages = "5004--5008",

journal = "Journal of the American Chemical Society",

issn = "0002-7863",

publisher = "American Chemical Society",

number = "15",

}

TY - JOUR

T1 - Deoxyfluorination with sulfonyl fluorides

T2 - Navigating reaction space with machine learning

AU - Nielsen, Matthew K.

AU - Ahneman, Derek T.

AU - Riera, Orestes

AU - Doyle, Abigail G.

PY - 2018/4/18

Y1 - 2018/4/18

N2 - Through fine-tuning of reagent and base structure, sulfonyl fluorides can efficiently fluorinate diverse classes of alcohols. We show that machine learning can map the intricate reaction landscape and enable accurate prediction of high-yielding conditions for untested substrates.

AB - Through fine-tuning of reagent and base structure, sulfonyl fluorides can efficiently fluorinate diverse classes of alcohols. We show that machine learning can map the intricate reaction landscape and enable accurate prediction of high-yielding conditions for untested substrates.

UR - http://www.scopus.com/inward/record.url?scp=85045658884&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85045658884&partnerID=8YFLogxK

U2 - 10.1021/jacs.8b01523

DO - 10.1021/jacs.8b01523

M3 - Article

C2 - 29584953

AN - SCOPUS:85045658884

SN - 0002-7863

VL - 140

SP - 5004

EP - 5008

JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

IS - 15

ER -

Deoxyfluorination with sulfonyl fluorides: Navigating reaction space with machine learning

Abstract

All Science Journal Classification (ASJC) codes

Access to Document

Other files and links

Fingerprint

Cite this