Abstract
Torsional isomerization between cis and trans hydroquinone in low-temperature matrices has been studied by FTIR spectroscopy with an aid of DFT calculations. When the temperature of Xe matrix was changed between 16 and 75 K, the cis/ trans population ratio changed reversibly in conformance with the Boltzmann distribution law, despite the high torsional barrier, 10.8 kJ mol −1 . The cis– trans enthalpy difference was estimated from the population changes to be 0.19±0.06 kJ mol −1 . The cis– trans isomerization equilibrium at low temperature is accounted for in terms of the matrix-induced tunneling of hydrogen atoms.
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