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Review date: July 24, 2003
PNNL-SA-27883

Kinetics of Deuterium Exchange on Resorcinol in D₂O at High Pressure and High Temperature

S. Bai, B. J. Palmer and C. R. Yonker. 1999. J. Phys. Chem.A, 104, 53-58.

Abstract: The kinetics of deuteration of resorcinol in pure D2O were studied for the first time using a flow-through capillary tubular reactor with on-line, proton and deuterium NMR detection at high temperatures and high pressure. The global rate constants for hydrogen/deuterium (H/D) exchange were determined from temperatures of 200 to 450°C (723 K) at a pressure of ~ 400 bar (the critical temperature and pressure of water are 374.2°C and 218.3 bar, respectively). The H/D exchange rate in resorcinol (1,3-dihydroxybenzene) under these extreme conditions was determined using proton NMR as a function of the resorcinol residence time in a capillary tubular reactor, which also served as a high pressure NMR cell. The ¹H and ²H NMR results indicate that H/D exchange in resorcinol for the ring protons was observed at temperatures as low as 200°C. The kinetics of H/D exchange in resorcinol and the activation energy was extracted from the experimental ¹H NMR data.