On The Origin Of Conformational Kinetic Isotope Effects
Document Type
Article
Publication Date
2011
Published In
Angewandte Chemie International Edition
Abstract
Neatly dissected: The computed conformational kinetic isotope effects (KIEs) for biphenyls 1 and 2 (X=D or H) are in good agreement with experimental values and have been partitioned according to the Bigeleisen–Mayer and ΔH/ΔS approaches. In [D8]-1 the KIE is dominated by a normal entropic contribution which overshadows an enthalpic contribution determined by Hvib and not HZPE. The inverse isotope effect in [D6]-2 is governed by an enthalpic zero-point energy term (HZPE) working against a normal entropic contribution.
Recommended Citation
D. J. O'Leary, Paul R. Rablen, and M. P. Meyer.
(2011).
"On The Origin Of Conformational Kinetic Isotope Effects".
Angewandte Chemie International Edition.
Volume 50,
Issue 11.
2564-2567.
DOI: 10.1002/anie.201007322
https://works.swarthmore.edu/fac-chemistry/91