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Updated: May 18, 2026

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
Published on: September 17, 2017
Racing carbon atoms. Atomic motion reaction coordinates and structural effects on Newtonian kinetic isotope effects
Ivonne L Andujar-De Sanctis1, Daniel A Singleton
1Department of Chemistry, Texas A&M University, P.O. Box 30012, College Station, Texas 77842, USA.
Abstract:
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.
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