Projects per year
Abstract
Herein we report the rational, computationally-guided design of an iridium(I) catalyst system capable of enabling directed hy-drogen isotope exchange (HIE) with the challenging sulfone directing group. Substrate binding energy was used as a parame-ter to guide rational ligand design via an in-silico catalyst screen, resulting in a lead series of chelated iridium(I) NHC-phosphine complexes. Subsequent preparative studies show that the optimal catalyst system displays high levels of activity in HIE, and we demonstrate the labeling of a broad scope of substituted aryl sulfones. We also show that the activity of the cata-lyst is maintained at low pressures of deuterium gas, and apply these conditions to tritium radiolabeling, including the expedi-ent synthesis of a tritium-labeled drug molecule.
Original language | English |
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Pages (from-to) | 11120-11126 |
Number of pages | 7 |
Journal | ACS Catalysis |
Volume | 10 |
Issue number | 19 |
Early online date | 1 Sep 2020 |
DOIs | |
Publication status | Published - 2 Oct 2020 |
Keywords
- rational catalyst design
- hydrogen isotope exchange
- iridium catalysis
- C–H activation
- sulfone
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Dive into the research topics of 'Computationally-guided development of a chelated NHC-P iridium(I) complex for the directed hydrogen isotope exchange of aryl sulfones'. Together they form a unique fingerprint.Projects
- 2 Finished
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Industrial Case Account 2014 | Knox, Gary
Kerr, W., Tomkinson, N. & Knox, G.
EPSRC (Engineering and Physical Sciences Research Council)
1/07/15 → 15/03/19
Project: Research Studentship - Internally Allocated
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Industrial Case Account / RS4722
EPSRC (Engineering and Physical Sciences Research Council)
1/10/11 → 30/09/16
Project: Research Studentship Case - Internally allocated