Racing carbon atoms. Atomic motion reaction coordinates and structural effects on Newtonian kinetic isotope effects. Academic Article uri icon

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.

author list (cited authors)

  • Andujar-De Sanctis, I. L., & Singleton, D. A

complete list of authors

  • Andujar-De Sanctis, Ivonne L||Singleton, Daniel A

publication date

  • January 1, 2012 11:11 AM