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.
Li, W., Evangelisti, L., Gou, Q., Caminati, W., Meyer, R. (2019). The Barrier to Proton Transfer in the Dimer of Formic Acid: A Pure Rotational Study. ANGEWANDTE CHEMIE. INTERNATIONAL EDITION, 58(3), 859-865 [10.1002/anie.201812754].
The Barrier to Proton Transfer in the Dimer of Formic Acid: A Pure Rotational Study
Li, Weixing;Evangelisti, Luca;Gou, Qian;Caminati, Walther
;
2019
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.File | Dimensione | Formato | |
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