Chiral surface control in the Soai reaction: a DFT study of α-quartz-induced enantioselective autocatalysis. Full article
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Physical Chemistry Chemical Physics
ISSN: 1463-9076 , E-ISSN: 1463-9084 |
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| Output data | Year: 2025, Volume: 27, Pages: 21406-21409 Pages count : 4 DOI: 10.1039/d5cp02751a | ||
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Abstract:
The mechanism of enantioselectivity generation in the Soai reaction induced by chiral α-quartz surfaces was modeled using DFT computations. Analyzing transition states for S- and R-product formation on d- and l-quartz revealed key stabilizing interactions, including hydrogen bonding and zinc coordination with the surface. Computed mirror-symmetric energy profiles for the reactions with d- and l-quartz systems correspond to the experimentally observed handedness of the product and demonstrate how the surface chirality controls the stereochemistry of the reaction.
Cite:
Murygin I.I.
, Gridnev I.D.
Chiral surface control in the Soai reaction: a DFT study of α-quartz-induced enantioselective autocatalysis.
Physical Chemistry Chemical Physics. 2025. V.27. P.21406-21409. DOI: 10.1039/d5cp02751a WOS OpenAlex
Chiral surface control in the Soai reaction: a DFT study of α-quartz-induced enantioselective autocatalysis.
Physical Chemistry Chemical Physics. 2025. V.27. P.21406-21409. DOI: 10.1039/d5cp02751a WOS OpenAlex
Identifiers:
| Web of science: | WOS:001588199000001 |
| OpenAlex: | W4414934282 |
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