期刊
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
卷 58, 期 3, 页码 859-865出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.201812754
关键词
chemical dynamics calculations; formic acid; hydrogen bonding; proton transfer; rotational spectroscopy
资金
- Italian MIUR [2010ERFKXL001]
- University of Bologna (RFO)
- National Natural Science Foundation of China [21703021]
- Marie Curie fellowship [PIOF-GA-2012-328405]
- China Scholarships Council (CSC)
- CINECA award under the ISCRA initiative
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.
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