
TY  - JOUR
A1  - McLennan, DJ 
T1  - Model calculations of isotope effects. VI. The structure of the transition state for hydrogen atom transfer from ethane to methyl radicals
JF  - Australian Journal of Chemistry
JO  - Aust. J. Chem.
Y1  - 1982
VL  - 35
IS  - 5
SP  - 1045
EP  - 1052
KW  - 
UR  - https://doi.org/10.1071/CH9821045 
N2  - Kinetic hydrogen isotope effects for the reaction  C2H6 + CDB &#8594; C2H5 + CHD3  have been calculated for a large number of transition state models, bond orders being based on an ab initio structure for the ethyl radical. Various empirical relationships for transition state force fields in terms of partial bond orders were examined for each model structure. No transition state model reproduced the experimental intermolecular and intramolecular isotope effects over the temperature range, but when an Eckart tunnel correction was applied a single model gave satisfactory agreement. 
ER  -

