Details
| Original language | English |
|---|---|
| Pages (from-to) | 1692-1697 |
| Number of pages | 6 |
| Journal | CHEMPHYSCHEM |
| Volume | 22 |
| Issue number | 16 |
| Early online date | 15 Jun 2021 |
| Publication status | Published - 18 Aug 2021 |
Abstract
An accurate semi-experimental equilibrium structure of 8-hydroxyquinoline (8-HQ) has been determined combining experiment and theory. The cm-wave rotational spectrum of 8-HQ was recorded in a pulsed supersonic jet using broadband dual-path reflection and narrowband Fabry-Perot-type resonator Fourier-transform microwave spectrometers. Accurate rotational and quartic centrifugal distortion constants and 14N quadrupole coupling constants are determined. Rotational constants of all 13C, 18O and 15N singly substituted isotopologues in natural abundance and those of a chemically synthesized OD isotopologue were used to obtain geometric parameters for all the heavy atoms and the hydroxyl hydrogen from a number of structure determination models. Theoretical approaches allowed for the determination of a semi-experimental equilibrium structure, (Formula presented.) in which computed rovibrational and electronic corrections were utilized to convert vibrational ground state constants into equilibrium constants. Despite the molecule having only a horizontal plane of symmetry and possessing 11 individual heavy atoms, microwave spectroscopy has allowed for a reliable and accurate structure determination. A mass dependent, (Formula presented.) structure was determined and proved to be equally reliable by comparison with the B3LYP-D3(BJ)/aVTZ equilibrium structure.
Keywords
- 8-hydroxyquinoline, density functional calculations, microwave spectroscopy, molecular structure, privileged structure
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Atomic and Molecular Physics, and Optics
- Chemistry(all)
- Physical and Theoretical Chemistry
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In: CHEMPHYSCHEM, Vol. 22, No. 16, 18.08.2021, p. 1692-1697.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Determination of the “Privileged Structure” of 8-Hydroxyquinoline
AU - McNaughton, Donald
AU - Wachsmuth, Dennis
AU - Kraus, Peter
AU - Herbers, Sven
AU - Wang, Juan
AU - Grabow, Jens Uwe
N1 - Funding Information: We acknowledge the financial support of the Land Niedersachsen, the Deutsche Forschungsgemeinschaft (DFG) and the support of the cluster system team at the Leibniz University IT services (LUIS) Hannover, Germany. J. W. thanks the China Scholarships Council (CSC) for financial support.
PY - 2021/8/18
Y1 - 2021/8/18
N2 - An accurate semi-experimental equilibrium structure of 8-hydroxyquinoline (8-HQ) has been determined combining experiment and theory. The cm-wave rotational spectrum of 8-HQ was recorded in a pulsed supersonic jet using broadband dual-path reflection and narrowband Fabry-Perot-type resonator Fourier-transform microwave spectrometers. Accurate rotational and quartic centrifugal distortion constants and 14N quadrupole coupling constants are determined. Rotational constants of all 13C, 18O and 15N singly substituted isotopologues in natural abundance and those of a chemically synthesized OD isotopologue were used to obtain geometric parameters for all the heavy atoms and the hydroxyl hydrogen from a number of structure determination models. Theoretical approaches allowed for the determination of a semi-experimental equilibrium structure, (Formula presented.) in which computed rovibrational and electronic corrections were utilized to convert vibrational ground state constants into equilibrium constants. Despite the molecule having only a horizontal plane of symmetry and possessing 11 individual heavy atoms, microwave spectroscopy has allowed for a reliable and accurate structure determination. A mass dependent, (Formula presented.) structure was determined and proved to be equally reliable by comparison with the B3LYP-D3(BJ)/aVTZ equilibrium structure.
AB - An accurate semi-experimental equilibrium structure of 8-hydroxyquinoline (8-HQ) has been determined combining experiment and theory. The cm-wave rotational spectrum of 8-HQ was recorded in a pulsed supersonic jet using broadband dual-path reflection and narrowband Fabry-Perot-type resonator Fourier-transform microwave spectrometers. Accurate rotational and quartic centrifugal distortion constants and 14N quadrupole coupling constants are determined. Rotational constants of all 13C, 18O and 15N singly substituted isotopologues in natural abundance and those of a chemically synthesized OD isotopologue were used to obtain geometric parameters for all the heavy atoms and the hydroxyl hydrogen from a number of structure determination models. Theoretical approaches allowed for the determination of a semi-experimental equilibrium structure, (Formula presented.) in which computed rovibrational and electronic corrections were utilized to convert vibrational ground state constants into equilibrium constants. Despite the molecule having only a horizontal plane of symmetry and possessing 11 individual heavy atoms, microwave spectroscopy has allowed for a reliable and accurate structure determination. A mass dependent, (Formula presented.) structure was determined and proved to be equally reliable by comparison with the B3LYP-D3(BJ)/aVTZ equilibrium structure.
KW - 8-hydroxyquinoline
KW - density functional calculations
KW - microwave spectroscopy
KW - molecular structure
KW - privileged structure
UR - http://www.scopus.com/inward/record.url?scp=85112718980&partnerID=8YFLogxK
U2 - 10.1002/cphc.202100384
DO - 10.1002/cphc.202100384
M3 - Article
AN - SCOPUS:85112718980
VL - 22
SP - 1692
EP - 1697
JO - CHEMPHYSCHEM
JF - CHEMPHYSCHEM
SN - 1439-4235
IS - 16
ER -