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application/vnd.openxmlformats-officedocument.presentationml.presentation ![]() | Presentation | Microsoft PowerPoint 2007 |
application/pdf ![]() | Abstract |
Description
Title: | Geometry of an isolated dimer of imidazole characterised by rotational spectroscopy and ab initio calculations |
Author(s): | Mullaney, John C. |
Contributor(s): | Legon, Anthony; Walker, Nick; Tew, David Peter; Zaleski, Daniel P. |
Subject(s): | Chirped pulse |
Abstract: | An isolated, gas-phase dimer of imidazole is generated through laser vaporisation 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 characterised through broadband rotational spectroscopy and is shown to have a twisted, hydrogen-bonded geometry. Calculations at the CCSD(T)(F12)/cc-pVDZ-F12 level of theory confirm this to be the lowest-energy conformer of the imidazole dimer. The distance between the respective centres of mass of the imidazole monomer subunits is determined to be 5.2751(1) \AA, and the twist angle $\gamma$ describing rotation of one monomer with respect to the other about a line connecting the centres of mass of the monomers is determined to be 87.9(4)$^{o}$. 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. |
Issue Date: | 2016-06-22 |
Publisher: | International Symposium on Molecular Spectroscopy |
Genre: | Conference Paper / Presentation |
Type: | Text |
Language: | En |
URI: | http://hdl.handle.net/2142/91259 |
Rights Information: | Copyright 2016 by the authors |
Date Available in IDEALS: | 2017-01-26 |