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dc.contributor.authorAhmad, Shahbaz
dc.contributor.authorCrawford, Ellis
dc.contributor.authorBilal, Muhammad
dc.contributor.authorde Vries, Johannes G.
dc.contributor.authorBuehl, Michael
dc.identifier.citationAhmad , S , Crawford , E , Bilal , M , de Vries , J G & Buehl , M 2023 , ' Insights into the ruthenium-catalysed selective reduction of cardanol derivatives via transfer hydrogenation : a density functional theory study ' , Catalysis Science & Technology , vol. Advance articles .
dc.identifier.otherPURE: 283549178
dc.identifier.otherPURE UUID: d18c4a67-8752-4997-bef6-24ce4ba5800a
dc.identifier.otherORCID: /0000-0002-1095-7143/work/130204215
dc.identifier.otherScopus: 85149968007
dc.descriptionAuthors thank EaStCHEM and the School of Chemistry for their support.en
dc.description.abstractThe detailed mechanism for ruthenium-catalysed selective reductionof cardanol derivatives by transfer hydrogenation has been fully characterisedat the B3PW91-D3/ECP2/PCM//B3PW91/ECP1 level of density functional theory. Theexplored catalytic cycle involved the hydrogenation of the triene cardanolgiving the diene product through a highly stable η3-allylicintermediate via a kinetic barrier of 29.1 kcal mol−1, whichfollowed further hydrogenation leading to a more stable η3-allylicintermediate. The further reduction to the cardanol monoene product required anoverall barrier of 29.2 kcal mol−1, which offers a rationale for therequirement of elevated temperatures (refluxing isopropanol). The computedoverall barrier of 46.6 kcal mol−1 to accommodate a fully saturatedproduct is unsurmountable— in good agreement with the experiment, where no suchfull hydrogenation is observed, and rationalising the 100% selectivity towardsthe monoene product.
dc.relation.ispartofCatalysis Science & Technologyen
dc.rightsCopyright © 2023 The Author(s). Open Access Article. This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.en
dc.subjectHomogeneous catalysisen
dc.subjectSelective reductionen
dc.subjectTransfer hydrogenationen
dc.subjectQD Chemistryen
dc.titleInsights into the ruthenium-catalysed selective reduction of cardanol derivatives via transfer hydrogenation : a density functional theory studyen
dc.typeJournal articleen
dc.description.versionPublisher PDFen
dc.contributor.institutionUniversity of St Andrews. EaSTCHEMen
dc.contributor.institutionUniversity of St Andrews. School of Chemistryen
dc.description.statusPeer revieweden

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