Mechanistic insight into alkali-metal mediation of styrene transfer hydrogenation : a DFT study
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Byrne, Keelan M. and Robertson, Stuart D. and Mulvey, Robert E. and Kraemer, Tobias (2024) Mechanistic insight into alkali-metal mediation of styrene transfer hydrogenation : a DFT study. ChemCatChem, 16 (19). e202400655. ISSN 1867-3880 (https://doi.org/10.1002/cctc.202400655)
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Abstract
A computational mechanistic study was performed to investigate the transfer hydrogenation of styrene catalysed by a potassium tris-hexamethyldisilazide magnesiate in the presence of 1,4-cyclohexadiene. Exploiting cooperative effects between Mg and K centres present in this tris(amide) complex results in the selective formation of the desired product ethylbenzene. The calculations demonstrate the synergy of the metal centres within the bimetallic complex, since neither the monometallic potassium amide K(HMDS) nor the magnesium amide Mg(HMDS)2 on their own can efficiently execute this transformation under the experimental conditions. Several distinct mechanistic pathways have been explored, leading to the identification of the most plausible sequence in which both metal centres act in a synchronised manner.
ORCID iDs
Byrne, Keelan M., Robertson, Stuart D.
ORCID: https://orcid.org/0000-0002-9330-8770, Mulvey, Robert E. ORCID: https://orcid.org/0000-0002-1015-2564 and Kraemer, Tobias;
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Item type: Article ID code: 89801 Dates: DateEvent7 October 2024Published18 June 2024Published Online16 June 2024Accepted8 April 2024SubmittedSubjects: Science > Chemistry Department: Faculty of Science > Pure and Applied Chemistry Depositing user: Pure Administrator Date deposited: 01 Jul 2024 15:28 Last modified: 05 Dec 2024 01:24 URI: https://strathprints.strath.ac.uk/id/eprint/89801