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Prof. Daniel J. O'Leary, Prof. Paul R. Rablen and Prof. Matthew P. Meyer On the Origin of Conformational Kinetic Isotope Effects Angewandte Chemie International Edition 50

Article first published online: 17 FEB 2011 | DOI: 10.1002/anie.201007322

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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 ΔHS 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.

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