Spelling suggestions: "subject:"achemical kinetics -- eomputer programs"" "subject:"achemical kinetics -- aomputer programs""
1 |
Theoretical calculations of kinetic isotope effectsChang, Paul Chien-Wei 01 May 1968 (has links)
Treating the activated complex for unimolecular dissociation as uncoupled fragments simplifies the calculation of transition-state frequencies in the quasi-equilibrium-theory formulation of an isotopic rate-constant ratio. The general method is applied to the specific case of the intramolecular kinetic isotope effect in decarboxylation of malonic acid. The fragment models are further simplified by means of the “cut-off” approximation of Sterm and Wolfsberg. These model calculations are in agreement with the presently available experimental results. Applicability to reactions involving simultaneous multiple bond rupture or formation is noted.
|
Page generated in 0.1541 seconds