Direct dynamics for free radical kinetics in solution: Solvent effect on the rate constant for the reaction of methanol with atomic hydrogen
- Univ. of Minnesota, Minneapolis, MN (United States)
Recent years have seen great progress in modeling solvation effects on chemical reactions, especially ionic reactions and polar rearrangements. Radical chain reactions, in which a radical abstracts an atom from a molecule which is thereby converted to a radical, are an important class of reactions that has been less well studied. Such bimolecular radical substitution (S{sub R}2) reactions typically have smaller solvent effects than ionic reactions, and thus they provide a sensitive test of theory. The authors calculate the rate constant for the reaction {sup {sm_bullet}}H + CH{sub 3}OH {yields} H{sub 2} + {sup {sm_bullet}}CH{sub 2}OH both in the gas phase and in aqueous solution at 298 K. To accomplish this, they apply two different methods to estimate the electronic energies along the reaction path.
- Sponsoring Organization:
- USDOE, Washington, DC (United States); National Science Foundation, Washington, DC (United States)
- OSTI ID:
- 682167
- Journal Information:
- Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory, Vol. 103, Issue 25; Other Information: PBD: 24 Jun 1999
- Country of Publication:
- United States
- Language:
- English
Similar Records
Hybrid Quantum Mechanical and Molecular Mechanics Study of the SN2 Reaction of CCl4 + OH- in Aqueous Solution: The Potential of Mean Force, Reaction Energetics, and Rate Constants
Rate constants for the reaction of ground state atomic oxygen with methanol