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Lookup NU author(s): John Mullaney, Dr Daniel Zaleski, Dr Nick WalkerORCiD, Professor Anthony Legon
This is the authors' accepted manuscript of an article that has been published in its final definitive form by Wiley - VCH Verlag GmbH & Co. KGaA, 2016.
For re-use rights please refer to the publisher's terms and conditions.
An isolated, gas-phase dimer of imidazole has been generated through laser vaporization of a solid rod containing a 1:1 mixture of imidazole and copper in the presence of an argon buffer gas undergoing supersonic expansion. The complex is characterized through broadband rotational spectroscopy and is shown to have a twisted, hydrogen-bonded geometry. Calculations at the CCSD(T)(F12*)/cc-pVDZ-F12 level confirm this to be the lowest energy conformer of the imidazole dimer. The distance between the respective centres of mass of the imidazole monomer sub-units is determined to be 5.2751(1) Å while the “twist” angle (describing rotation of one monomer with respect to the other about a line connecting the centres of mass of the respective monomers), g, is determined to be 87.9(4)°. Four out of six intermolecular parameters in the model geometry are precisely determined from the experimental rotational constants and are consistent with results calculated ab initio.
Author(s): Mullaney JC, Zaleski DP, Tew DP, Walker NR, Legon AC
Publication type: Article
Publication status: Published
Journal: ChemPhysChem
Year: 2016
Volume: 17
Issue: 8
Pages: 1154-1158
Print publication date: 18/04/2016
Online publication date: 25/02/2016
Acceptance date: 18/01/2016
Date deposited: 23/10/2015
ISSN (print): 1439-4235
ISSN (electronic): 1439-7641
Publisher: Wiley - VCH Verlag GmbH & Co. KGaA
URL: http://dx.doi.org/10.1002/cphc.201501179
DOI: 10.1002/cphc.201501179
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