FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4308857153> ?p ?o ?g. }

• W4308857153 endingPage "18822" @default.
• W4308857153 startingPage "18811" @default.
• W4308857153 abstract "Hydrogen atom abstraction (HAA) is central to life, and its importance in synthetic chemistry continues to grow. Enzymes rely on HAA to trigger life-sustaining reaction cascades, and greener synthetic routes are attainable by in situ capture of the carbon-centered radicals generated by HAA. Despite the potential of HAA for the diversification of molecular complexity and the late-stage functionalization of bioactive compounds, readily applicable and reliable models translating experimentally or computationally accessible thermodynamic quantities into relative free energy barriers are missing. In this work, we discovered a complete thermodynamic basis for the description of HAA reactivity, which consists of three components. Besides, the traditional linear free energy relationship and the recently introduced factor of asynchronicity (Srnec et al., PNAS 2018, 115, E10287-E10294), we present the third thermodynamic component of H atom abstraction reactions: the factor of frustration that arises from the dissimilarity of the species competing over a hydrogen atom in their overall ability to acquire an electron and proton. Incorporating these nonclassical descriptors into a Marcus-type model, the approach herein presented allows nearly quantitative prediction of relative barriers in six sets of metal-oxo-mediated HAA reactions, outperforming existing methods even in a stringent test with >200 computational HAA reactions." @default.
• W4308857153 created "2022-11-18" @default.
• W4308857153 creator A5076147652 @default.
• W4308857153 creator A5083427846 @default.
• W4308857153 date "2022-11-13" @default.
• W4308857153 modified "2023-09-27" @default.
• W4308857153 title "H-Atom Abstraction Reactivity through the Lens of Asynchronicity and Frustration with Their Counteracting Effects on Barriers" @default.
• W4308857153 cites W1966217622 @default.
• W4308857153 cites W1968963012 @default.
• W4308857153 cites W1976205221 @default.
• W4308857153 cites W1978754214 @default.
• W4308857153 cites W1988091937 @default.
• W4308857153 cites W2002935768 @default.
• W4308857153 cites W2004858921 @default.
• W4308857153 cites W2018800591 @default.
• W4308857153 cites W2019692171 @default.
• W4308857153 cites W2032615225 @default.
• W4308857153 cites W2039559098 @default.
• W4308857153 cites W2040527989 @default.
• W4308857153 cites W2041875621 @default.
• W4308857153 cites W2057514567 @default.
• W4308857153 cites W2057974817 @default.
• W4308857153 cites W2071982166 @default.
• W4308857153 cites W2090688899 @default.
• W4308857153 cites W2092157292 @default.
• W4308857153 cites W2099220481 @default.
• W4308857153 cites W2107240865 @default.
• W4308857153 cites W2140617505 @default.
• W4308857153 cites W2143981217 @default.
• W4308857153 cites W2160026651 @default.
• W4308857153 cites W2169898152 @default.
• W4308857153 cites W2342651497 @default.
• W4308857153 cites W2547884128 @default.
• W4308857153 cites W2616787323 @default.
• W4308857153 cites W2628771438 @default.
• W4308857153 cites W2797689693 @default.
• W4308857153 cites W2799530527 @default.
• W4308857153 cites W2865383132 @default.
• W4308857153 cites W2893669076 @default.
• W4308857153 cites W2899266997 @default.
• W4308857153 cites W2903656965 @default.
• W4308857153 cites W2911739709 @default.
• W4308857153 cites W2937103177 @default.
• W4308857153 cites W2964881302 @default.
• W4308857153 cites W2981207056 @default.
• W4308857153 cites W2990318348 @default.
• W4308857153 cites W3004183768 @default.
• W4308857153 cites W3026535819 @default.
• W4308857153 cites W3118324056 @default.
• W4308857153 cites W3126210295 @default.
• W4308857153 cites W3197209255 @default.
• W4308857153 cites W3201213339 @default.
• W4308857153 cites W4200218593 @default.
• W4308857153 cites W4200383614 @default.
• W4308857153 cites W4206446704 @default.
• W4308857153 cites W4210671083 @default.
• W4308857153 cites W4253347260 @default.
• W4308857153 doi "https://doi.org/10.1021/acs.inorgchem.2c03269" @default.
• W4308857153 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36371687" @default.
• W4308857153 hasPublicationYear "2022" @default.
• W4308857153 type Work @default.
• W4308857153 citedByCount "2" @default.
• W4308857153 countsByYear W43088571532023 @default.
• W4308857153 crossrefType "journal-article" @default.
• W4308857153 hasAuthorship W4308857153A5076147652 @default.
• W4308857153 hasAuthorship W4308857153A5083427846 @default.
• W4308857153 hasConcept C111472728 @default.
• W4308857153 hasConcept C124304363 @default.
• W4308857153 hasConcept C138885662 @default.
• W4308857153 hasConcept C139066938 @default.
• W4308857153 hasConcept C142724271 @default.
• W4308857153 hasConcept C147597530 @default.
• W4308857153 hasConcept C149635348 @default.
• W4308857153 hasConcept C159467904 @default.
• W4308857153 hasConcept C178790620 @default.
• W4308857153 hasConcept C185592680 @default.
• W4308857153 hasConcept C204787440 @default.
• W4308857153 hasConcept C2776640939 @default.
• W4308857153 hasConcept C2776910235 @default.
• W4308857153 hasConcept C2777961443 @default.
• W4308857153 hasConcept C2780263894 @default.
• W4308857153 hasConcept C41008148 @default.
• W4308857153 hasConcept C512968161 @default.
• W4308857153 hasConcept C58312451 @default.
• W4308857153 hasConcept C71924100 @default.
• W4308857153 hasConcept C81022585 @default.
• W4308857153 hasConceptScore W4308857153C111472728 @default.
• W4308857153 hasConceptScore W4308857153C124304363 @default.
• W4308857153 hasConceptScore W4308857153C138885662 @default.
• W4308857153 hasConceptScore W4308857153C139066938 @default.
• W4308857153 hasConceptScore W4308857153C142724271 @default.
• W4308857153 hasConceptScore W4308857153C147597530 @default.
• W4308857153 hasConceptScore W4308857153C149635348 @default.
• W4308857153 hasConceptScore W4308857153C159467904 @default.
• W4308857153 hasConceptScore W4308857153C178790620 @default.
• W4308857153 hasConceptScore W4308857153C185592680 @default.
• W4308857153 hasConceptScore W4308857153C204787440 @default.
• W4308857153 hasConceptScore W4308857153C2776640939 @default.

• next