Abstract
Determination of experimental kinetic isotope effects (KIE)
is one of the most useful tools for the exploration of reaction mechanisms
in organometallic chemistry. The approach has been further
strengthened during the last decade with advances in modern computational
chemistry. This allows for the calculation of a theoretical KIE
that can often be compared directly to the experimental value. This
combined experimental/theoretical approach can be particularly useful
in cases where the value of the experimental KIE is not directly associated
with one particular reaction step (e.g., in a catalytic reaction). The
approach is highlighted by using recent examples from both stoichiometric
and catalytic reactions, homogeneous and heterogeneous catalysis,
and enzyme catalysis to illustrate the expected accuracy and utility
of this approach.
Original language | English |
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Article number | st-2014-d1004-l |
Journal | SYNLETT: Accounts and Rapid Communications in Chemical Synthesis |
Volume | 26 |
Issue number | 4 |
Pages (from-to) | 508-513 |
Number of pages | 6 |
ISSN | 0936-5214 |
DOIs | |
Publication status | Published - 2015 |
Keywords
- Kinetic isotope effect
- Competition experiments
- Density functional calculations
- Catalysis