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Deuterated Ethanol as a Probe for Measuring Equilibrium Isotope Effects for Hydroxyl Exchange
Hai Xu1, Siqi Zhao, Xiang Xiong
1Department of Chemistry, Yale University , New Haven, Connecticut 06520, United States.
Abstract:
Equilibrium deuterium isotope effects for exchange of hydroxyl deuterons and protons among tert-butanol, phenol, ethanethiol, diethylamine, and ethanol were measured by using NMR and also calculated theoretically. Deuterated ethanol could be used as a probe for measuring equilibrium isotope effects (EIE) for hydroxyl exchange; tert-butanol, phenol, ethanethiol, diethylamine, and pyrrole were used as five representive examples. A procedure called the "one-atom isotope effect" was used to save time in the calculations.
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