Journal Article

PUBDB-2021-00777

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Dynamic chiral self-recognition in aromatic dimers of styrene oxide revealed by rotational spectroscopy

Domingos, S. R. (Corresponding author)Extern* ; Pérez, C.CFEL*DESY* ; Kreienborg, N. M. ; Merten, C. ; Schnell, M. (Corresponding author)CFEL*DESY*

2021
Macmillan Publishers Limited, part of Springer Nature [London]

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Please use a persistent id in citations: doi:10.1038/s42004-021-00468-4  doi:10.3204/PUBDB-2021-00777

Abstract: Chiral molecular recognition is a pivotal phenomenon in biomolecular science, governed by subtle balances of intermolecular forces that are difficult to quantify. Non-covalent interactions involving aromatic moieties are particularly important in this realm, as recurring motifs in biomolecular aggregation. In this work, we use high-resolution broadband rotational spectroscopy to probe the dynamic conformational landscape enclosing the self-pairing topologies of styrene oxide, a chiral aromatic system. We reach a definite assignment of four homochiral and two heterochiral dimers using auxiliary quantum chemistry calculations as well as structure-solving methods based on experimental isotopic information. A complete picture of the dimer conformational space is obtained, and plausible routes for conformational relaxation are derived. Molecular structures are discussed in terms of conformational flexibility, the concerted effort of weak intermolecular interactions, and their role in the expression of the molecular fit.

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Contributing Institute(s):

1. Spectroscopy of molecular processes (FS-SMP)
2. MPSD (CFEL-SDCCM)

Research Program(s):

1. 631 - Matter – Dynamics, Mechanisms and Control (POF4-631) (POF4-631)

Experiment(s):

1. No specific instrument

Appears in the scientific report 2021

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