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Measurements of the microwave spectrum and calculations of the molecular structure for η4-butadiene osmium tricarbonyl.

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Title: Measurements of the microwave spectrum and calculations of the molecular structure for η4-butadiene osmium tricarbonyl.
Authors: Daly, Adam M.1 (AUTHOR), Kukolich, Stephen G.1 (AUTHOR) Kukolich@arizona.edu
Source: Journal of Molecular Spectroscopy. Dec2025, Vol. 413, pN.PAG-N.PAG. 1p.
Subjects: Microwave spectroscopy, Molecular structure, Molecular rotation, Organometallic compounds, Nuclear quadrupole resonance, Molecular models, Computational chemistry
Abstract: The microwave spectrum of η4-butadiene osmium tricarbonyl was measured in the 6–12 GHz frequency range using a Flygare-Balle type pulsed beam Fourier transform microwave (FTMW) spectrometer. The rotational constants for the 192Os isotopologues were determined to have the following values: A = 939.4(2), B = 849.08(1) and C = 816.71(1) MHz. The centrifugal distortion constant is D J = 0.60(7) kHz. 16 a-dipole transitions were measured and included in the fit. Extensive high-level G16 calculations were made using DFT methods with various basis sets, including core-potentials (ECP). The best structure was calculated with Gaussian 16 using B3LYP/def2-QZVPP, which includes a core potential (ECP). The best calculated values are in very good agreement with the experimental values. [Display omitted] • First microwave spectrum measurements for the butadiene osmium tricarbonyl complex. • Extensive high level calculations on the molecular structure and nuclear quadrupole coupling for this complex. • First gas-phase structural data for the butadiene osmium tricarbonyl complex. • Demonstrated that core potential (ECP) basis sets give excellent calculated structures. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Molecular Spectroscopy is the property of Academic Press Inc. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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DbLabel: Engineering Source
An: 189759578
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Items – Name: Title
  Label: Title
  Group: Ti
  Data: Measurements of the microwave spectrum and calculations of the molecular structure for η4-butadiene osmium tricarbonyl.
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  Data: <searchLink fieldCode="AR" term="%22Daly%2C+Adam+M%2E%22">Daly, Adam M.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Kukolich%2C+Stephen+G%2E%22">Kukolich, Stephen G.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> Kukolich@arizona.edu</i>
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Molecular+Spectroscopy%22">Journal of Molecular Spectroscopy</searchLink>. Dec2025, Vol. 413, pN.PAG-N.PAG. 1p.
– Name: Subject
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  Data: <searchLink fieldCode="DE" term="%22Microwave+spectroscopy%22">Microwave spectroscopy</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+structure%22">Molecular structure</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+rotation%22">Molecular rotation</searchLink><br /><searchLink fieldCode="DE" term="%22Organometallic+compounds%22">Organometallic compounds</searchLink><br /><searchLink fieldCode="DE" term="%22Nuclear+quadrupole+resonance%22">Nuclear quadrupole resonance</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+models%22">Molecular models</searchLink><br /><searchLink fieldCode="DE" term="%22Computational+chemistry%22">Computational chemistry</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: The microwave spectrum of η4-butadiene osmium tricarbonyl was measured in the 6–12 GHz frequency range using a Flygare-Balle type pulsed beam Fourier transform microwave (FTMW) spectrometer. The rotational constants for the 192Os isotopologues were determined to have the following values: A = 939.4(2), B = 849.08(1) and C = 816.71(1) MHz. The centrifugal distortion constant is D J = 0.60(7) kHz. 16 a-dipole transitions were measured and included in the fit. Extensive high-level G16 calculations were made using DFT methods with various basis sets, including core-potentials (ECP). The best structure was calculated with Gaussian 16 using B3LYP/def2-QZVPP, which includes a core potential (ECP). The best calculated values are in very good agreement with the experimental values. [Display omitted] • First microwave spectrum measurements for the butadiene osmium tricarbonyl complex. • Extensive high level calculations on the molecular structure and nuclear quadrupole coupling for this complex. • First gas-phase structural data for the butadiene osmium tricarbonyl complex. • Demonstrated that core potential (ECP) basis sets give excellent calculated structures. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Journal of Molecular Spectroscopy is the property of Academic Press Inc. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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RecordInfo BibRecord:
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    Identifiers:
      – Type: doi
        Value: 10.1016/j.jms.2025.112050
    Languages:
      – Code: eng
        Text: English
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      Pagination:
        PageCount: 1
        StartPage: N.PAG
    Subjects:
      – SubjectFull: Microwave spectroscopy
        Type: general
      – SubjectFull: Molecular structure
        Type: general
      – SubjectFull: Molecular rotation
        Type: general
      – SubjectFull: Organometallic compounds
        Type: general
      – SubjectFull: Nuclear quadrupole resonance
        Type: general
      – SubjectFull: Molecular models
        Type: general
      – SubjectFull: Computational chemistry
        Type: general
    Titles:
      – TitleFull: Measurements of the microwave spectrum and calculations of the molecular structure for η4-butadiene osmium tricarbonyl.
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            NameFull: Daly, Adam M.
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            NameFull: Kukolich, Stephen G.
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          Dates:
            – D: 01
              M: 12
              Text: Dec2025
              Type: published
              Y: 2025
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              Value: 413
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            – TitleFull: Journal of Molecular Spectroscopy
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