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Microwave spectrum and molecular structure calculations for η4-butadiene ruthenium tricarbonyl.

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Title: Microwave spectrum and molecular structure calculations for η4-butadiene ruthenium tricarbonyl.
Authors: Daly, Adam M.1 (AUTHOR), Roehling, Kristen K.1 (AUTHOR), Hill, Rhett P.1 (AUTHOR), Gonzalez, Myla G.1 (AUTHOR), Kang, Xin2 (AUTHOR), McElwee-White, Lisa2 (AUTHOR), Kukolich, Stephen G.1 (AUTHOR) kukolich@arizona.edu
Source: Journal of Molecular Spectroscopy. Oct2024, Vol. 405, pN.PAG-N.PAG. 1p.
Subjects: Hyperfine coupling, Hyperfine structure, Molecular spectra, Nuclear structure, Molecular structure, Microwave spectroscopy
Abstract: [Display omitted] • First microwave spectrum measurements for the butadiene ruthenium tricarbonyl complex. • Extensive high level calculations on the molecular structure and nuclear quadrupole coupling for this complex. • First resolved and analysed 101Ru and 99Ru quadrupole coupling spectra in a molecule. • Core potential (ECP) basis sets give better structures; all-electron basis sets give better quadrupole calculations. The microwave spectrum of η4-butadiene ruthenium tricarbonyl was measured in the 5–15 GHz frequency range using a Flygare-Balle type pulsed beam Fourier transform microwave (FTMW) spectrometer. The rotational constants for the 102Ru isotopologue were determined to have the following values: A = 932.20099(42), B = 858.03248(47) and C = 831.35161(37) MHz. The centrifugal distortion constant d J is 0.0862(29)kHz. 22 a-dipole and 4c-dipole transitions were measured. Extensive high-level G16 calculations were made using DFT and MP2 methods with various basis sets, some including core-potentials (ECP). The best structure was calculated with Gaussian 16 using B3LYP/def2-QZVPP, which includes a core potential (ECP). Extensive all-electron calculations were made based on the best ECP structure to predict 101Ru and 99Ru quadrupole coupling strengths. Quadrupole hyperfine structure splittings were measured for both 101Ru and 99Ru. The hyperfine structure splittings for the 101Ru nuclear quadrupole were measured, yielding the values of 1.5χ aa = 98.12(17) MHz and 0.25(χ bb -χ cc) = 36.059(30). Measured hyperfine structure splittings for 99Ru quadrupole coupling yielded the values of 1.5χ aa = 16.99(77) MHz and 0.25(χ bb -χ cc) = 6.23(32). These values are in reasonable agreement with some of the all-electron calculations. [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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  Data: Microwave spectrum and molecular structure calculations for η4-butadiene ruthenium 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="%22Roehling%2C+Kristen+K%2E%22">Roehling, Kristen K.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Hill%2C+Rhett+P%2E%22">Hill, Rhett P.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Gonzalez%2C+Myla+G%2E%22">Gonzalez, Myla G.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Kang%2C+Xin%22">Kang, Xin</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22McElwee-White%2C+Lisa%22">McElwee-White, Lisa</searchLink><relatesTo>2</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>. Oct2024, Vol. 405, pN.PAG-N.PAG. 1p.
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  Data: <searchLink fieldCode="DE" term="%22Hyperfine+coupling%22">Hyperfine coupling</searchLink><br /><searchLink fieldCode="DE" term="%22Hyperfine+structure%22">Hyperfine structure</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+spectra%22">Molecular spectra</searchLink><br /><searchLink fieldCode="DE" term="%22Nuclear+structure%22">Nuclear structure</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+structure%22">Molecular structure</searchLink><br /><searchLink fieldCode="DE" term="%22Microwave+spectroscopy%22">Microwave spectroscopy</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: [Display omitted] • First microwave spectrum measurements for the butadiene ruthenium tricarbonyl complex. • Extensive high level calculations on the molecular structure and nuclear quadrupole coupling for this complex. • First resolved and analysed 101Ru and 99Ru quadrupole coupling spectra in a molecule. • Core potential (ECP) basis sets give better structures; all-electron basis sets give better quadrupole calculations. The microwave spectrum of η4-butadiene ruthenium tricarbonyl was measured in the 5–15 GHz frequency range using a Flygare-Balle type pulsed beam Fourier transform microwave (FTMW) spectrometer. The rotational constants for the 102Ru isotopologue were determined to have the following values: A = 932.20099(42), B = 858.03248(47) and C = 831.35161(37) MHz. The centrifugal distortion constant d J is 0.0862(29)kHz. 22 a-dipole and 4c-dipole transitions were measured. Extensive high-level G16 calculations were made using DFT and MP2 methods with various basis sets, some including core-potentials (ECP). The best structure was calculated with Gaussian 16 using B3LYP/def2-QZVPP, which includes a core potential (ECP). Extensive all-electron calculations were made based on the best ECP structure to predict 101Ru and 99Ru quadrupole coupling strengths. Quadrupole hyperfine structure splittings were measured for both 101Ru and 99Ru. The hyperfine structure splittings for the 101Ru nuclear quadrupole were measured, yielding the values of 1.5χ aa = 98.12(17) MHz and 0.25(χ bb -χ cc) = 36.059(30). Measured hyperfine structure splittings for 99Ru quadrupole coupling yielded the values of 1.5χ aa = 16.99(77) MHz and 0.25(χ bb -χ cc) = 6.23(32). These values are in reasonable agreement with some of the all-electron calculations. [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.2024.111949
    Languages:
      – Code: eng
        Text: English
    PhysicalDescription:
      Pagination:
        PageCount: 1
        StartPage: N.PAG
    Subjects:
      – SubjectFull: Hyperfine coupling
        Type: general
      – SubjectFull: Hyperfine structure
        Type: general
      – SubjectFull: Molecular spectra
        Type: general
      – SubjectFull: Nuclear structure
        Type: general
      – SubjectFull: Molecular structure
        Type: general
      – SubjectFull: Microwave spectroscopy
        Type: general
    Titles:
      – TitleFull: Microwave spectrum and molecular structure calculations for η4-butadiene ruthenium tricarbonyl.
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            NameFull: Daly, Adam M.
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            NameFull: Kang, Xin
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          Dates:
            – D: 01
              M: 10
              Text: Oct2024
              Type: published
              Y: 2024
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              Value: 405
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