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- W4311593825 abstract "Carbon-Carbon bond forming reactions are ubiquitous in nature and important for chemical and drug synthesis. Modern methods mostly utilize activated reactants, and despite recent developments in organic synthesis, and theoretical understanding, these have had limited success with unactivated C−H bonds. Here we apply a simple yet powerful Bond Dissociation Energy (BDE)-based Reaction Enthalpy (BDERE) analysis to model C−C cross-coupling reactions. BDERE appears in classical textbooks (halogenation of alkanes) but has not been applied to cross-coupling reactions. BDERE allows one to rationalize the ease of coupling reactions for both homolytic and heterolytic mechanisms for all six C−C bond hybridization types. It facilitates the identification of a simple but unexplored reaction for ethane synthesis. BDERE values give valuable insights into recent advancements in C−C cross-couplings of fully unfunctionalized (UFCC) and semi-functionalized (SFCC) reactants that utilize metal, photoredox, organo, and biocatalysis. BDERE analysis may enable others to investigate and design novel cross-coupling reactions." @default.
- W4311593825 created "2022-12-27" @default.
- W4311593825 creator A5040078060 @default.
- W4311593825 creator A5055918277 @default.
- W4311593825 date "2022-12-15" @default.
- W4311593825 modified "2023-09-23" @default.
- W4311593825 title "Applications of Bond Energy‐Based Thermodynamic Analysis to the Feasibility of Unfunctionalized C−C Cross‐Coupling Reactions" @default.
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- W4311593825 doi "https://doi.org/10.1002/slct.202203111" @default.
- W4311593825 hasPublicationYear "2022" @default.
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