Table · dataset · 2026
A High-Resolution Rotational Analysis of 2‑Chloroethanol (HOCH<sub>2</sub>CH<sub>2</sub>Cl) and Its First Vibrationally Excited State
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An extensive analysis of the high-resolution rotational spectrum (8–26 GHz, 140–700 GHz, 100–600 cm<sup>–1</sup>) of the simplest stable chlorohydrin, 2-chloroethanol, is provided by combining high-resolution infrared, microwave, and millimeter-wave spectra.
Description
The ground state and first vibrationally excited state of both chlorine isotopologues (HOCH<sub>2</sub>CH<sub>2</sub><sup>35</sup>Cl and HOCH<sub>2</sub>CH<sub>2</sub><sup>37</sup>Cl) are well treated using a single-state distorted rotor Hamiltonian in the A reduction and I<sup><i>r</i></sup> representation, reporting up to a full set of octic distortion constants.
The extended microwave spectrum collected and the well-resolved quadrupole splitting observed therein allowed for the further refinement of quadrupole coupling parameters. Inclusion of rotationally resolved infrared transitions enabled the accurate and precise determination of the vibrational band origin of ν<sub>21</sub> for HOCH<sub>2</sub>CH<sub>2</sub><sup>35</sup>Cl (150.908 599 5 (43) cm<sup>–1</sup>). The high spectral density made measurement and least-squares fitting of transitions in both rotational and high-resolution infrared spectra challenging and is the likely source of the larger-than-expected σ<sub>fit</sub> value of up to 0.060 MHz for each fit.
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Nevertheless, the extended millimeter-wave spectrum reported here provides spectral frequencies that directly overlap with astronomical data, allowing for a more thorough search for this species in the interstellar medium. Despite its expected formation from HCl with either oxirane or ethylene glycol in the interstellar medium, 2-chloroethanol continues to evade detection. We report upper limits on the column density toward 30 astrophysically diverse regions.
The reported upper limits do not provide significant new constraints on the chemistry of this species in the interstellar medium and highlight the limited knowledge of interstellar chlorine chemistry.
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- DOI doi.org/10.1021/acsearthspacechem.6c00221.s002 ↗
DOI / persistent id · from figshare com
Catalogue records · 1
- OAI-PMH record api.figshare.com/v2/oai?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai%3Af… ↗
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Topics
Provenance · 1 source records, 19 field assertions
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