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The Barrier to Proton Transfer in the Dimer of Formic Acid: A Pure Rotational Study
Authors:Weixing Li  Luca Evangelisti  Qian Gou  Walther Caminati  Rolf Meyer
Abstract:The rotational spectra of three C‐deuterated isotopologues of the dimer of formic acid have been measured, thanks to the small dipole moment induced by asymmetric H→D substitution(s). For the DCOOH–HCOOH species, the concerted double proton transfer of the two hydroxy hydrogen atoms takes place between two equivalent minima and generates a tunneling splitting of 331.2(6) MHz. This splitting can be reproduced by a 3D model with a barrier of 2559 cm?1 (30.6 kJ mol?1) as obtained from theoretical calculations.
Keywords:Ameisensä  ure  Chemische Dynamik  Protonentransfer  Rotationsspektroskopie  Wasserstoffbrü  cken
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