Journal article
Hydrogen-bond-dependent conformational switching: a computational challenge from experimental thermochemistry
- Abstract:
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We have compiled an experimental data set (SWITCH10) of equilibrium constants for a series of hydrogen-bond-dependent conformational switches. These organic molecules possess common functionalities and are representative in terms of size and composition of systems routinely studied computationally. They exist as two well-defined conformations which serve as a useful tool to benchmark computational estimates of experimental Gibbs energy differences. We examine the performance of HF theory and ...
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- Publication status:
- Published
- Peer review status:
- Peer reviewed
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Access Document
- Files:
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(Preview, Accepted manuscript, pdf, 417.1KB, Terms of use)
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- Publisher copy:
- 10.1021/acs.joc.8b02436
Authors
Bibliographic Details
- Publisher:
- American Chemical Society
- Journal:
- Journal of Organic Chemistry More from this journal
- Volume:
- 84
- Issue:
- 2
- Pages:
- 613–621
- Publication date:
- 2018-12-26
- Acceptance date:
- 2018-12-26
- DOI:
- EISSN:
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1520-6904
- ISSN:
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0022-3263
- Pmid:
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30586500
Item Description
- Language:
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English
- Pubs id:
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pubs:955270
- UUID:
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uuid:1022ff80-538d-4be6-b9f2-2b7e16ca65e3
- Local pid:
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pubs:955270
- Source identifiers:
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955270
- Deposit date:
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2019-02-11
Terms of use
- Copyright holder:
- American Chemical Society
- Copyright date:
- 2018
- Notes:
- Copyright © 2018 American Chemical Society. This is the accepted manuscript version of the article. The final version is available online from American Chemical Society at: https://doi.org/10.1021/acs.joc.8b02436
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