Chalcogen-bonded tetrafluoro-1,3-dithietane water complex: What does it take to invert the water?

Feng, Gang

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https://hdl.handle.net/2142/104275 Copy

Description

Title

Chalcogen-bonded tetrafluoro-1,3-dithietane water complex: What does it take to invert the water?

Author(s)

Feng, Gang

Contributor(s)

• Caminati, Walther
• Grabow, Jens-Uwe
• Gou, Qian
• Li, Xiaolong
• Jin, Yan

Issue Date

2019-06-17

Keyword(s)

Non-covalent interactions

Abstract

The rotational spectrum of the water adduct of tetrafluoro-1,3-dithietane has been investigated by using high resolution rotational spectroscopy. Experimental evidence and quantum theoretical analyses revealed that the two moieties are linked together through a dominant S-O chalcogen bond. The rotational transitions of four isotopologues are split into two component lines due to the internal rotation of the water moiety around its C$_{2}$ axis. In the HDO isotopologue, a small $\mu$$_{c}$ dipole moment component is generated which inverts upon water internal rotation, allowing the experimental determination of the tunneling splitting (21.46(5) GHz). Flexible model calculations can reproduce this splitting when the barrier to water internal rotation is 87.4(2) \wn.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

eng

Permalink

http://hdl.handle.net/2142/104275

DOI

https://doi.org/10.15278/isms.2019.MH06

Copyright and License Information

Copyright 2019 Gang Feng

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