Hammett neural networks: prediction of frontier orbital energies of tungsten–benzylidyne photoredox complexes
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The successful application of Hammett parameters as input features for regressive machine learning models is demonstrated and applied to predict energies of frontier orbitals of highly reducing tungsten–alkylidyne complexes of the form W(CArR)L 4 X.
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In some cases, deep learning models have been developed to predict frontier orbital energies, which can be applied to explain experimental activity of catalysts known to be correlated to such energies.
“In some cases, deep learning models (e.g., ANNs) have been developed to predict frontier orbital energies (22,43,86), which can be applied to explain experimental activity of catalysts known to be correlated to such energies (86).”
From Machine Learning for the Discovery, Design, and Engineering of Materials. (2022) · cites this paper as [86]
The Introduction (page unavailable) says the models predict frontier-orbital energies and that a relevant orbital energy is strongly correlated with a complex’s redox potential. The Results and discussion and Conclusions (pages unavailable) use those predictions to identify promising reducing catalysts, but do not show the models explaining experimentally measured catalytic activity. (LLM, conf=0.82)
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- Authors
- Chang, A. M., Freeze, J. G., & Batista, V. S.
- Affiliations
- Yale University (US)
- Department of Chemistry
- Venue
- Chemical Science
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2019
- Volume
- 10
- Issue
- 28
- Pages
- 6844-6854
- ISSN
- 2041-6520 (ISSN-L)
- 2041-6539
- PMC
- PMC6657405
- OpenAlex
- W2951654613
- Cited by
- 21
- References
- 45
- Citations by year
- 2026: 2 · 2025: 3 · 2024: 2 · 2023: 8 · 2022: 2 · 2021: 3 · 2020: 1
- FWCI
- 0.59
- Type
- journal article
- Language
- en
- Open access
- diamond
- doi.org
- Licence
- Locations
- Chemical Science (publishedVersion, cc-by-nc)
- PubMed Central (publishedVersion, cc-by-nc)
- PubMed (publishedVersion)
- OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information) (submittedVersion, other-oa)
- Funders
- Air Force Office of Scientific Research (FA9550-17-0198)
- Topics
- Physical Sciences › Chemistry › Organic Chemistry › Radical Photochemical Reactions
- Physical Sciences › Chemistry › Organic Chemistry › Organometallic Complex Synthesis and Catalysis
- Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Photochemistry and Electron Transfer Studies
- Keywords
- Hammett parameters, frontier orbital energies, photoredox catalysis, tungsten complexes, substituent effects, redox potential, tetramethylethylenediamine, visible-light photoactivation, ligand substitution effects
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