Microwave Spectra and Gas Phase Structural Parameters for N-Hydroxypyridine-2(1H)-thione.
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| Title: | Microwave Spectra and Gas Phase Structural Parameters for N-Hydroxypyridine-2(1H)-thione. |
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| Authors: | Daly, Adam M.1, Mitchell, Erik G.1, Sanchez, Daniel A.1, Block, Eric2, Kukolich, Stephen G.1 |
| Source: | Journal of Physical Chemistry A. Dec2011, Vol. 115 Issue 50, p14526-14530. 5p. |
| Subjects: | Microwave spectroscopy, Spectrum analysis, Molecular spectroscopy, Hyperfine structure, Electron paramagnetic resonance |
| Abstract: | The microwave spectrum for N-hydroxypyridine-2(1H)-thione (pyrithione) was measured in the frequency range 6- 18 GHz, providing accurate rotational constants and nitrogen quadrupole coupling strengths for three isotopologues, C5H432S14NOH, C5H432S14NOH, and C5H434Sl4NOH. Pyrithione was found to be in a higher concentration in the gas phase than the other tautomer, 2-mercaptopyridine-N-oxide (MPO). Microwave spectroscopy is best suited to determine which structure predominates in the gas phase. The measured rotational constants were used to accurately determine the coordinates of the substituted atoms and provided sufficient data to determine some of the important structural parameters for pyrithione, the only tautomer observed in the present work. The spectra were obtained using a pulsed-beam Fourier transform microwave spectrometer, with sufficient resolution to allow accurate measurements of the 14N nuclear quadrupole hyperfine interactions. Ab initio calculations provided structural parameters and quadrupole coupling strengths that are in very good agreement with measured values. The experimental rotational constants for the parent compound are A = 3212.10(1), B = 1609.328(7), and C = 1072.208(6) MHz, yielding the inertial defect Δ0 = -0.023 amu-A² for the C5H432S14NOH isotopologue. The observed near zero inertial defect clearly indicates a planar structure. The least- squares fit structural analysis yielded the experimental bond lengths R(0-H) = 0.93(2) Å, R(C-S) = 1.66(2) Å, and angle <(N-O-H) = 105(4)° for the ground state structure. [ABSTRACT FROM AUTHOR] |
| Copyright of Journal of Physical Chemistry A 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.) | |
| Database: | Engineering Source |
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| Items | – Name: Title Label: Title Group: Ti Data: Microwave Spectra and Gas Phase Structural Parameters for N-Hydroxypyridine-2(1H)-thione. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Daly%2C+Adam+M%2E%22">Daly, Adam M.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Mitchell%2C+Erik+G%2E%22">Mitchell, Erik G.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Sanchez%2C+Daniel+A%2E%22">Sanchez, Daniel A.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Block%2C+Eric%22">Block, Eric</searchLink><relatesTo>2</relatesTo><br /><searchLink fieldCode="AR" term="%22Kukolich%2C+Stephen+G%2E%22">Kukolich, Stephen G.</searchLink><relatesTo>1</relatesTo> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Journal+of+Physical+Chemistry+A%22">Journal of Physical Chemistry A</searchLink>. Dec2011, Vol. 115 Issue 50, p14526-14530. 5p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Microwave+spectroscopy%22">Microwave spectroscopy</searchLink><br /><searchLink fieldCode="DE" term="%22Spectrum+analysis%22">Spectrum analysis</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+spectroscopy%22">Molecular spectroscopy</searchLink><br /><searchLink fieldCode="DE" term="%22Hyperfine+structure%22">Hyperfine structure</searchLink><br /><searchLink fieldCode="DE" term="%22Electron+paramagnetic+resonance%22">Electron paramagnetic resonance</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: The microwave spectrum for N-hydroxypyridine-2(1H)-thione (pyrithione) was measured in the frequency range 6- 18 GHz, providing accurate rotational constants and nitrogen quadrupole coupling strengths for three isotopologues, C5H432S14NOH, C5H432S14NOH, and C5H434Sl4NOH. Pyrithione was found to be in a higher concentration in the gas phase than the other tautomer, 2-mercaptopyridine-N-oxide (MPO). Microwave spectroscopy is best suited to determine which structure predominates in the gas phase. The measured rotational constants were used to accurately determine the coordinates of the substituted atoms and provided sufficient data to determine some of the important structural parameters for pyrithione, the only tautomer observed in the present work. The spectra were obtained using a pulsed-beam Fourier transform microwave spectrometer, with sufficient resolution to allow accurate measurements of the 14N nuclear quadrupole hyperfine interactions. Ab initio calculations provided structural parameters and quadrupole coupling strengths that are in very good agreement with measured values. The experimental rotational constants for the parent compound are A = 3212.10(1), B = 1609.328(7), and C = 1072.208(6) MHz, yielding the inertial defect Δ0 = -0.023 amu-A² for the C5H432S14NOH isotopologue. The observed near zero inertial defect clearly indicates a planar structure. The least- squares fit structural analysis yielded the experimental bond lengths R(0-H) = 0.93(2) Å, R(C-S) = 1.66(2) Å, and angle <(N-O-H) = 105(4)° for the ground state structure. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Journal of Physical Chemistry A 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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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1021/jp2080385 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 5 StartPage: 14526 Subjects: – SubjectFull: Microwave spectroscopy Type: general – SubjectFull: Spectrum analysis Type: general – SubjectFull: Molecular spectroscopy Type: general – SubjectFull: Hyperfine structure Type: general – SubjectFull: Electron paramagnetic resonance Type: general Titles: – TitleFull: Microwave Spectra and Gas Phase Structural Parameters for N-Hydroxypyridine-2(1H)-thione. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Daly, Adam M. – PersonEntity: Name: NameFull: Mitchell, Erik G. – PersonEntity: Name: NameFull: Sanchez, Daniel A. – PersonEntity: Name: NameFull: Block, Eric – PersonEntity: Name: NameFull: Kukolich, Stephen G. IsPartOfRelationships: – BibEntity: Dates: – D: 22 M: 12 Text: Dec2011 Type: published Y: 2011 Identifiers: – Type: issn-print Value: 10895639 Numbering: – Type: volume Value: 115 – Type: issue Value: 50 Titles: – TitleFull: Journal of Physical Chemistry A Type: main |
| ResultId | 1 |
