title: Racing carbon atoms. Atomic motion reaction coordinates and structural effects on Newtonian kinetic isotope effects.
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.
authors.affiliation: Department of Chemistry, Texas A&M University, P.O. Box 30012, College Station, Texas 77842, USA.
authors.forename: Ivonne L
authors.initials: IL
authors.lastname: Andujar-De Sanctis
authors.forename: Daniel A
authors.initials: DA
authors.lastname: Singleton
mesh_terms: D002244:Carbon / Q000737:chemistry*; D002247:Carbon Isotopes / Q000737:chemistry; D019281:Dimerization; D007700:Kinetics; D008958:Models, Molecular; D008968:Molecular Conformation; D013499:Surface Properties
chemical_list: D002247:Carbon Isotopes; D002244:Carbon