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• W2008289417 abstract "After a reminder of the definition of common terms used in catalysis and reaction mechanisms, different chapters highlight the various approaches used for the elucidation of catalytic mechanisms, each with its own advantages and limitations. Kinetics investigations define the rate law and provide information on certain features of the reaction pathway between the resting state and the transition state of the rate-determining step. The use of isotope labels is useful in three ways: through the measurement of kinetic isotope effects, through the study of the incorporation into the products (regio-, stereochemical features), and through the incorporation into the incompletely converted reactants (reversibility). The investigation of isolated intermediates, if available, gives experimental structural information and thermodynamic/activation data on selected stoichiometric steps of the catalytic cycle. In situ spectroscopic investigations help determine the chemical nature of the resting state and other low-energy intermediates if carried out under catalytic conditions, or assist in the identification of other intermediates if performed under modified conditions on stoichiometric steps. Effects of the ligand modification on catalytic activity and selectivity also provide information on kinetically relevant steps. Finally, the application of computational methods is highlighted, with emphasis on the advantages and limitations of different computational strategies, the choice of basis functions and chemical model, and the handling of solvent models for the computation of thermodynamically and kinetically relevant parameters in solution." @default.
• W2008289417 created "2016-06-24" @default.
• W2008289417 creator A5073644685 @default.
• W2008289417 date "2009-11-30" @default.
• W2008289417 modified "2023-10-04" @default.
• W2008289417 title "THE ELUCIDATION OF MECHANISMS IN HOMOGENEOUS CATALYSIS" @default.
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• W2008289417 doi "https://doi.org/10.1080/02603590903423942" @default.
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