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Microwave Spectrum, Structural Parameters, and Quadrupole Coupling for 1 ,2-Dihydro-1 ,2-azaborine.

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Title: Microwave Spectrum, Structural Parameters, and Quadrupole Coupling for 1 ,2-Dihydro-1 ,2-azaborine.
Authors: Daly, Adam M.1, Tanjaroon, Chakree2, Marwitz, Adam J. V.3, Shih-Yuan Liu3, Kukolich, Stephen G.1 kukolich@u.arizona.edu
Source: Journal of the American Chemical Society. 4/21/2010, Vol. 132 Issue 15, p5501-5506. 6p. 3 Charts, 5 Graphs.
Subjects: Nonmetals, Boron, Nitrogen, Isotopes, Particles (Nuclear physics), Molecular structure, Microwave spectroscopy
Abstract: The first microwave spectrum for 1 ,2-dihydro-1 ,2-azaborine has been measured in the frequency range 7-18 0Hz, providing accurate rotational constants and nitrogen and boron quadrupole coupling strengths for three isotopomers, H6C411B14N, H6C410B14N, and H5DC411B14N. The measured rotational constants were used to accurately determine coordinates for the substituted atoms and provide sufficient data to determine most of the important structural parameters for this molecule. The spectra were obtained using a pulsed beam Fourier transform microwave spectrometer, with sufficient resolution to allow accurate measurements of 14N, 11B, and 10B nuclear quadrupole hyperfine interactions. High-level ab initio calculations provided structural parameters and quadrupole coupling strengths that are in very good agreement with measured values. The rotational constants for the parent compound are A = 5657.335(1), B = 5349.2807(5), and C = 2749.1281 (4) MHz, yielding the inertial defect Δ0 = 0.02 amu·Å² for the ground-state structure. The observed near-zero and positive inertial defect clearly indicates that the molecular structure of 1,2- dihydro-1 ,2-azaborine is planar. The least-squares fit analysis to determine the azaborine ring structure yielded the experimental bond lengths and 2σ errors R(B-N) = 1.45(3) Å, R(B-C) = 1.51(1) Å, and R(N-C) = 1.37(3) Å for the ground-state structure. Interbond angles for the ring were also determined. An extended Townes-Dailey population analysis of the boron and nitrogen quadrupole coupling constants provided the valence p-electron occupancy pc = 0.3e for boron and Pc = 1 .3e for nitrogen. [ABSTRACT FROM AUTHOR]
Copyright of Journal of the American Chemical Society is the property of American Chemical Society 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, Structural Parameters, and Quadrupole Coupling for 1 ,2-Dihydro-1 ,2-azaborine.
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  Data: <searchLink fieldCode="AR" term="%22Daly%2C+Adam+M%2E%22">Daly, Adam M.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Tanjaroon%2C+Chakree%22">Tanjaroon, Chakree</searchLink><relatesTo>2</relatesTo><br /><searchLink fieldCode="AR" term="%22Marwitz%2C+Adam+J%2E+V%2E%22">Marwitz, Adam J. V.</searchLink><relatesTo>3</relatesTo><br /><searchLink fieldCode="AR" term="%22Shih-Yuan+Liu%22">Shih-Yuan Liu</searchLink><relatesTo>3</relatesTo><br /><searchLink fieldCode="AR" term="%22Kukolich%2C+Stephen+G%2E%22">Kukolich, Stephen G.</searchLink><relatesTo>1</relatesTo><i> kukolich@u.arizona.edu</i>
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+the+American+Chemical+Society%22">Journal of the American Chemical Society</searchLink>. 4/21/2010, Vol. 132 Issue 15, p5501-5506. 6p. 3 Charts, 5 Graphs.
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  Data: <searchLink fieldCode="DE" term="%22Nonmetals%22">Nonmetals</searchLink><br /><searchLink fieldCode="DE" term="%22Boron%22">Boron</searchLink><br /><searchLink fieldCode="DE" term="%22Nitrogen%22">Nitrogen</searchLink><br /><searchLink fieldCode="DE" term="%22Isotopes%22">Isotopes</searchLink><br /><searchLink fieldCode="DE" term="%22Particles+%28Nuclear+physics%29%22">Particles (Nuclear physics)</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+structure%22">Molecular structure</searchLink><br /><searchLink fieldCode="DE" term="%22Microwave+spectroscopy%22">Microwave spectroscopy</searchLink>
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  Data: The first microwave spectrum for 1 ,2-dihydro-1 ,2-azaborine has been measured in the frequency range 7-18 0Hz, providing accurate rotational constants and nitrogen and boron quadrupole coupling strengths for three isotopomers, H6C411B14N, H6C410B14N, and H5DC411B14N. The measured rotational constants were used to accurately determine coordinates for the substituted atoms and provide sufficient data to determine most of the important structural parameters for this molecule. The spectra were obtained using a pulsed beam Fourier transform microwave spectrometer, with sufficient resolution to allow accurate measurements of 14N, 11B, and 10B nuclear quadrupole hyperfine interactions. High-level ab initio calculations provided structural parameters and quadrupole coupling strengths that are in very good agreement with measured values. The rotational constants for the parent compound are A = 5657.335(1), B = 5349.2807(5), and C = 2749.1281 (4) MHz, yielding the inertial defect Δ0 = 0.02 amu·Å² for the ground-state structure. The observed near-zero and positive inertial defect clearly indicates that the molecular structure of 1,2- dihydro-1 ,2-azaborine is planar. The least-squares fit analysis to determine the azaborine ring structure yielded the experimental bond lengths and 2σ errors R(B-N) = 1.45(3) Å, R(B-C) = 1.51(1) Å, and R(N-C) = 1.37(3) Å for the ground-state structure. Interbond angles for the ring were also determined. An extended Townes-Dailey population analysis of the boron and nitrogen quadrupole coupling constants provided the valence p-electron occupancy pc = 0.3e for boron and Pc = 1 .3e for nitrogen. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Journal of the American Chemical Society is the property of American Chemical Society 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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        Value: 10.1021/ja1005338
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        Text: English
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      – SubjectFull: Nitrogen
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      – SubjectFull: Molecular structure
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      – SubjectFull: Microwave spectroscopy
        Type: general
    Titles:
      – TitleFull: Microwave Spectrum, Structural Parameters, and Quadrupole Coupling for 1 ,2-Dihydro-1 ,2-azaborine.
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              Text: 4/21/2010
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