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Lookup NU author(s): Charlotte Cummings, Dr Nick WalkerORCiD, Professor Elangannan Arunan
This work is licensed under a Creative Commons Attribution 4.0 International License (CC BY 4.0).
© 2026 Elsevier Inc. The rotational spectrum of a second conformer of the 1-fluoronaphthalene···H2O complex has been identified in the broadband microwave spectrum. This was recorded earlier using a chirped-pulse Fourier transform microwave spectrometer in the 2.0–8.0 GHz frequency range under supersonic expansion conditions with neon as the carrier gas. Rotational transitions of the parent species together with those of the DOH and H218O substituted isotopologues were assigned and analysed. The experimentally determined rotational and centrifugal distortion constants and Kraitchman substitution analysis confirm that, in this structure, the water molecule resides above the aromatic plane of 1-fluoronaphthalene and forms two O–H···π hydrogen bonds with the naphthalene ring. In contrast to the previously reported in-plane isomer (S. Gupta et al., J. Phys. Chem. A, 2025, 129, 38, 8721–8732) stabilized by O–H···F and C–H···O hydrogen bonds, assignment of this above-plane structure required the inclusion of centrifugal distortion constants, though the binding energies for the two conformers are very close to each other. The calculated distortion constants at B3LYP-D3BJ/aug-cc-pVDZ level are in reasonable agreement with the experimental values for both conformers. Computational analyses reveal that dispersion interactions provide the dominant stabilizing contribution for this isomer, whereas electrostatic interactions dominate in the previously reported structure. The observation of both binding motifs within the same singly substituted aromatic system highlights the delicate balance between electrostatic hydrogen bonding and dispersion dominated π hydrogen bonds in aromatic–water complexes.
Author(s): Gupta S, Cummings CN, Walker NR, Arunan E
Publication type: Article
Publication status: Published
Journal: Journal of Molecular Spectroscopy
Year: 2026
Volume: 418-419
Print publication date: 01/07/2026
Online publication date: 28/04/2026
Acceptance date: 23/04/2026
Date deposited: 14/05/2026
ISSN (print): 0022-2852
ISSN (electronic): 1096-083X
Publisher: Academic Press Inc.
URL: https://doi.org/10.1016/j.jms.2026.112088
DOI: 10.1016/j.jms.2026.112088
ePrints DOI: 10.57711/bdt5-x165
Data Access Statement: Data will be made available on request.
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