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Determination of the “Privileged Structure” of 8‐Hydroxyquinoline
Author(s) -
McNaughton Donald,
Wachsmuth Dennis,
Kraus Peter,
Herbers Sven,
Wang Juan,
Grabow JensUwe
Publication year - 2021
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.202100384
Subject(s) - isotopologue , rotational spectroscopy , chemistry , quadrupole , rotational–vibrational spectroscopy , microwave , atomic physics , molecule , analytical chemistry (journal) , molecular physics , physics , organic chemistry , quantum mechanics , chromatography
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 14 N quadrupole coupling constants are determined. Rotational constants of all 13 C, 18 O and 15 N 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, r e SE 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,r m 2structure was determined and proved to be equally reliable by comparison with the B3LYP‐D3(BJ)/aVTZ equilibrium structure.