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Geometry of an Isolated Dimer of Imidazole Characterised by Broadband Rotational Spectroscopy and Ab Initio Calculations

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.

Publication metadata

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


DOI: 10.1002/cphc.201501179


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Funder referenceFunder name
Newcastle University
University of Bristol
Royal Society
CPFTMW-307000European Research Council