Hydrogen‐Atom Tunneling in a Homochiral Environment

Author:

Xie Fan1ORCID,Sun Wenhao1,Hartwig Beppo2,Obenchain Daniel A.2,Schnell Melanie13ORCID

Affiliation:

1. Deutsches Elektronen-Synchrotron DESY Notkestr. 85 22607 Hamburg Germany

2. Institut für Physikalische Chemie Universität Göttingen Tammannstr. 6 37077 Göttingen Germany

3. Institut für Physikalische Chemie Christian-Albrechts-Universität zu Kiel Max-Eyth-Str. 1 24118 Kiel Germany

Abstract

AbstractThe role‐exchanging concerted torsional motion of two hydrogen atoms in the homochiral dimer of trans‐1,2‐cyclohexanediol was characterized through a combination of broadband rotational spectroscopy and theoretical modeling. The results reveal that the concerted tunneling motion of the hydrogen atoms leads to the inversion of the sign of the dipole moment components along the a and b principal axes, due to the interchange motion that cooperatively breaks and reforms one intermolecular hydrogen bond. This motion is also coupled with two acceptor switching motions. The energy difference between the two ground vibrational states arising from this tunneling motion was determined to be 29.003(2) MHz. The corresponding wavefunctions suggest that the two hydrogen atoms are evenly delocalized on two equivalent potential wells, which differs from the heterochiral case where the hydrogen atoms are confined in separate wells, as the permutation‐inversion symmetry breaks down. This intriguing contrast in hydrogen‐atom behavior between homochiral and heterochiral environments could further illuminate our understanding of the role of chirality in intermolecular interactions and dynamics.

Funder

Deutsche Forschungsgemeinschaft

Alexander von Humboldt-Stiftung

Publisher

Wiley

Subject

General Medicine

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