High resolution infrared spectroscopy of monodeutero-oxirane (<i>c</i>-C<sub>2</sub>H<sub>3</sub>DO) and analysis of two fundamentals between 820 and 950 cm<sup>−1</sup>

We report the analysis of the infrared (IR) spectrum of monodeutero-oxirane (<i>c</i>-CH<sub>2</sub>CHDO), measured at room temperature at a self-apodized instrumental resolution of 0.0015 cm<sup>-1</sup> with the Bruker IFS 125 HR Zürich Prototype spectrometer (ZP 2001), in the range of the ring deformation fundamental <i>ν</i><sub>12</sub> centered at 896.025 cm<sup>-1</sup> and the wagging fundamental <i>ν</i><sub>13</sub> centered at 837.36 cm<sup>-1</sup>. A total of more than 1100 transitions were analyzed and fitted with an effective Hamiltonian which represents the data accurately, within 0.001 cm<sup>-1</sup> for <i>ν</i><sub>12</sub> and 0.004 cm<sup>-1</sup> for most transitions of <i>ν</i><sub>13</sub>. We also report <i>ab initio</i> calculations including parity violation and an extended analysis with a substantial number of further assigned lines in our previously measured pure rotational spectra in the GHz and far infrared range. In combination with ground state combination differences from the IR spectra and further available results, we provide a critical analysis and improved spectroscopic parameters for the vibrational ground state based on more than 3300 assigned rotational transitions. The results are discussed as they pertain to isotopic chirality, molecular parity violation and the astrophysical observation of this isotopomer.

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Publication Details

Journal
Physical Chemistry Chemical Physics
Published
2025-01-01
DOI
https://doi.org/10.1039/d5cp00880h
Citations
2
Primary Topic
Molecular Spectroscopy and Structure
Type
article
Field-Weighted Citation Impact
1.51

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article

High resolution infrared spectroscopy of monodeutero-oxirane (c-C2H3DO) and analysis of two fundamentals between 820 and 950 cm−1

Volker Schurig, Martin Qüack, Jürgen Stohner, Oliver Trapp et al.
2 citations
Physical Chemistry Chemical Physics
Molecular Spectroscopy and Structure
1.51
article

High resolution infrared spectroscopy of monodeutero-oxirane (c-C2H3DO) and analysis of two fundamentals between 820 and 950 cm−1

Volker Schurig, Martin Qüack, Jürgen Stohner, Oliver Trapp, Gunther Wichmann, Karen Keppler, Ziqiu Chen, Sieghard Albert
article en
2 citations

Abstract

We report the analysis of the infrared (IR) spectrum of monodeutero-oxirane (<i>c</i>-CH<sub>2</sub>CHDO), measured at room temperature at a self-apodized instrumental resolution of 0.0015 cm<sup>-1</sup> with the Bruker IFS 125 HR Zürich Prototype spectrometer (ZP 2001), in the range of the ring deformation fundamental <i>ν</i><sub>12</sub> centered at 896.025 cm<sup>-1</sup> and the wagging fundamental <i>ν</i><sub>13</sub> centered at 837.36 cm<sup>-1</sup>. A total of more than 1100 transitions were analyzed and fitted with an effective Hamiltonian which represents the data accurately, within 0.001 cm<sup>-1</sup> for <i>ν</i><sub>12</sub> and 0.004 cm<sup>-1</sup> for most transitions of <i>ν</i><sub>13</sub>. We also report <i>ab initio</i> calculations including parity violation and an extended analysis with a substantial number of further assigned lines in our previously measured pure rotational spectra in the GHz and far infrared range. In combination with ground state combination differences from the IR spectra and further available results, we provide a critical analysis and improved spectroscopic parameters for the vibrational ground state based on more than 3300 assigned rotational transitions. The results are discussed as they pertain to isotopic chirality, molecular parity violation and the astrophysical observation of this isotopomer.

Physical Chemistry Chemical PhysicsVol. 27(27)
ETH Zurich (CH), Lanzhou University (CN), University of Tübingen (DE), Ludwig-Maximilians-Universität München (DE), ZHAW Zurich University of Applied Sciences (CH)
European Cooperation in Science and Technology, Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung, H2020 European Research Council
Openalex Percentile: Top 19%
Molecular Spectroscopy and Structure
1.51
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