Racing carbon atoms. Atomic motion reaction coordinates and structural effects on Newtonian kinetic isotope effects.
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ABSTRACT:
SUBMITTER: Andujar-De Sanctis IL
PROVIDER: S-EPMC3490209 | biostudies-literature | 2012 Oct
REPOSITORIES: biostudies-literature
Publications
Racing carbon atoms. Atomic motion reaction coordinates and structural effects on Newtonian kinetic isotope effects.
Andujar-De Sanctis Ivonne L IL Singleton Daniel A DA
Organic letters 20121001 20
Intramolecular (13)C kinetic isotope effects were determined for the dimerization of methacrolein. Trajectory studies accurately predict the isotope effects and support an origin in Newton's second law of motion, with no involvement of zero-point energy or transition state recrossing. Atomic motion reaction coordinate diagrams are introduced as a way to qualitatively understand the selectivity. ...[more]
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