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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 Walker, Professor Anthony Legon

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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.

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Abstract

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

URL: http://dx.doi.org/10.1002/cphc.201501179

DOI: 10.1002/cphc.201501179


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