Issue 39, 2024

Rotational conformers and nuclear spin isomers of carbonyl diisothiocyanate

Abstract

Nuclear spin isomers of molecules play a pivotal role in our understanding of quantum mechanics and can have significant implications for various fields. In this work, we report the isolation and characterization of stable nuclear spin isomers as well as conformational isomers of a reactive compound, namely carbonyl diisothiocyanate. It can exist as three rotational conformers, two of which, the synsyn and synanti, were observed in a pulsed supersonic jet by chirped pulse Fourier transform microwave spectroscopy in the 2–12 GHz frequency region. The rotational spectra of two distinct nuclear spin isomers of synsyn-carbonyl diisothiocyanate, ortho and para, were recorded and analyzed. Experimental molecular rotational parameters for the identified rotational and nuclear spin isomers were determined, including rotational constants, centrifugal distortion constants, and nuclear quadrupole coupling constants. The two nuclear spin isomers are distinguished by unique hyperfine splitting signatures in their rotational spectra as an outcome of their different nuclear spin states. The relative abundances of the two observed conformers in the gas phase were estimated from the intensity of their rotational transitions. Following detection of singly substituted rare isotopologues of the synsyn conformer, a partial substitution (rs) structure was determined.

Graphical abstract: Rotational conformers and nuclear spin isomers of carbonyl diisothiocyanate

Supplementary files

Article information

Article type
Paper
Submitted
30 May 2024
Accepted
16 Sep 2024
First published
18 Sep 2024

Phys. Chem. Chem. Phys., 2024,26, 25678-25687

Rotational conformers and nuclear spin isomers of carbonyl diisothiocyanate

E. Gougoula, J. Pfeiffer, M. Schnell and F. Tambornino, Phys. Chem. Chem. Phys., 2024, 26, 25678 DOI: 10.1039/D4CP02226B

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