2017•RSC AdvancesOpen access

Unusual H/D isotope effect in isomerization and keto–enol tautomerism reactions of pyruvic acid: nuclear quantum effect restricts some rotational isomerization reactions

Taro Udagawa, Keita Sugiura, Kimichi Suzuki, Masanori Tachikawa

Abstract

H/D isotope effects on isomerization and keto–enol tautomerism reactions of the pyruvic acid molecule have been investigated using the multicomponent B3LYP methods, which can take account of the nuclear quantum effect of protons and deuterons.

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Key concepts: Isomerization, Tautomer, Chemistry, Kinetic isotope effect, Enol, Keto–enol tautomerism, Deuterium, Photochemistry