Premium
The Barrier to Proton Transfer in the Dimer of Formic Acid: A Pure Rotational Study
Author(s) -
Li Weixing,
Evangelisti Luca,
Gou Qian,
Caminati Walther,
Meyer Rolf
Publication year - 2019
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201812754
Subject(s) - isotopologue , formic acid , dimer , proton , dipole , chemistry , deuterium , molecular physics , quantum tunnelling , atomic physics , computational chemistry , photochemistry , molecule , physics , condensed matter physics , organic chemistry , quantum mechanics
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.