Title

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.

This document is currently not available here.

Share

COinS