- Allosteric control of reaction thermodynamics is well understood, but the mechanisms by which changes in local geometries of receptor sites lower activation reaction barriers in electronically uncoupled, remote reaction moieties remain relatively unexplored. Here we report a molecular scaffold in which the rate of thermal E-to-Z isomerization of an alkene increases by a factor of as much as 10^4 in response to fast binding of a metal ion to a remote receptor site. A mechanochemi-cal model of the olefin coupled to a compressive harmonic spring reproduces the observed accel-eration quantitatively, adding the studied isomerization to the very few reactions demonstrated to be sensitive to extrinsic compressive ... [Read More]
- Total Size
- 27 files (327 MB)
- Data Citation
- Yu, Y., O'Neill, R. T., Boulatov, R., Widenhoefer, R. A., Craig, S. L.(2023). Data from: Allosteric control of olefin isomerization kinetics via remote metal binding and its mechano-chemical analysis. Duke Research Data Repository. https://doi.org/10.7924/r4474k10q
- DOI
- 10.7924/r4474k10q
- Publication Date
- July 27, 2023
- ARK
- ark:/87924/r4474k10q
- Publisher
- Type
- Related Materials
- Funding Agency
- This material is based upon work supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences program under Award Number DE-SC0018188 (R.A.W. and S.L.C.) and used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation grant number ACI-1548562, with computational resources provided by the SDSC under allocation TG-CHE140039. Acknowledgment is made to the Donors of the Amer-ican Chemical Society Petroleum Research Fund for partial support of this research under grant 58885-ND7 (to R.B.). Computations reported here relied on work partially supported by the Engi-neering and Physical Sciences Research Council under grant EP/L000075/1 (to R.B.) and National Science Foundation grant number CHE-1808518 (to S.L.C.).
- Contact
- Stephen Craig, stephen.craig@duke.edu, +1(919)951-4863, https://orcid.org/0000-0002-8810-0369
- Title
- Data from: Allosteric control of olefin isomerization kinetics via remote metal binding and its mechano-chemical analysis
- Repository
| Thumbnail | Title | Date Uploaded | Visibility | Actions |
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computational output.xlsx | 2023-07-27 | Download | |
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kinetic data.xlsx | 2023-07-27 | Download | |
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README.txt | 2023-07-27 | Download | |
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spectra | 2023-07-27 |