ArticleAngewandte Chemie (International ed. in English)2022
London Dispersion Favors Sterically Hindered Diarylthiourea Conformers in Solution.
Article in Angewandte Chemie (International ed. in English), 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed.
- Assessing Benzene Dimer Interactions in Solution With a Molecular Balance.Chemistry (Weinheim an der Bergstrasse, Germany) · 2026Article
- London Dispersion FavorsThe Journal of organic chemistry · 2026Review
- LEDAW: An Integrated Software Suite with GUI for Automating Local Energy Decomposition Analysis of Molecular Interactions.Journal of chemical information and modeling · 2025Article
- London Dispersion as a Design Element in Molecular Catalysis.Journal of the American Chemical Society · 2025Review
- Small Molecule NS11021 Promotes BK Channel Activation by Increasing Inner Pore Hydration.Journal of chemical information and modeling · 2024Article
- Context-Dependent Significance of London Dispersion.Accounts of chemical research · 2023Article
- Elucidating Conformation and Hydrogen-Bonding Motifs of Reactive Thiourea Intermediates.ACS catalysis · 2022Article
- London Dispersion Favors Sterically Hindered Diarylthiourea Conformers in Solution.Angewandte Chemie (International ed. in English) · 2022Article
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5 authors.
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Abstract
We present an experimental and computational study on the conformers of N,N'-diphenylthiourea substituted with different dispersion energy donor (DED) groups. While the unfolded anti-anti conformer is the most relevant for thiourea catalysis, intramolecular noncovalent interactions counterintuitively favor the folded syn-syn conformer, as evident from a combination of low-temperature nuclear magnetic resonance measurements and computations. In order to quantify the noncovalent interactions, we utilized local energy decomposition analysis and symmetry-adapted perturbation theory at the DLPNO-CCSD(T)/def2-TZVPP and sSAPT0/6-311G(d,p) levels of theory. Additionally, we applied a double-mutant cycle to experimentally study the effects of bulky substituents on the equilibria. We determined London dispersion as the key interaction that shifts the equilibria towards the syn-syn conformers. This preference is likely a factor why such thiourea derivatives can be poor catalysts.
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