The chalcogen-bonded complex H3N...S=C=S characterized by Chirped-Pulse Fourier Transform Microwave Spectroscopy

Gougoula, Eva

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https://hdl.handle.net/2142/104268 Copy

Description

Title

The chalcogen-bonded complex H3N...S=C=S characterized by Chirped-Pulse Fourier Transform Microwave Spectroscopy

Author(s)

Gougoula, Eva

Contributor(s)

• Legon, Anthony
• Walker, Nick
• Alkorta, Ibon
• Medcraft, Chris

Issue Date

2019-06-17

Keyword(s)

Non-covalent interactions

Abstract

Ground-state rotational spectra were observed for a complex of ammonia and carbon disulphide in the 2.0-18.0 GHz frequency range by Chirped Pulse Fourier Transform Microwave Spectroscopy. The complex was generated through supersonic expansion of a dilute mixture of NH$_{3}$ (1\%) and CS$_{2}$ (1\%) in argon. Ten symmetric-top and four asymmetric-top isotoplogues of H$_{3}$N$^{...}$CS$_{2}$ were isolated while using samples either in natural isotopic abundance or with isotopically enriched 15NH$_{3}$ or ND$_{3}$. The complex has C$_{3v}$ symmetry, with the connectivity of the atoms being H$_{3}$N$^{...}$S=C=S, thereby establishing that the non-covalent interaction is a chalcogen bond involving the non-bonding electron pair of NH$_{3}$ as the nucleophile and the axial region of one of the S atoms of CS$_{2}$ as the electrophile. It is assumed that the subunit geometries are unchanged upon complex formation which is consistent with small values determined for the intermolecular force constant (k$\sigma$). A simple model was used to account for the contribution of the subunit angular oscillations to the zero-point motions and thus obtain the intermolecular bond length, r(N$^{...}$ S).

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

eng

Permalink

http://hdl.handle.net/2142/104268

DOI

https://doi.org/10.15278/isms.2019.MH07

Copyright and License Information

Copyright 2019 Eva Gougoula

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