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Title:Halogen bonding vs hydrogen bonding in CHF2I complexes with NH3 and N(CH3)3
Author(s):Medcraft, Chris
Contributor(s):Walker, Nick; Legon, Anthony; Geboes, Yannick
Subject(s):Spectroscopy of Large Amplitude Motions
Abstract:Ammonia and trimethylamine (TMA) were used to probe preference of hydrogen over halogen bonding in molecular complexes containing CHF$_2$I via chirped pulse Fourier transform microwave spectroscopy. The halogen bonded complex of TMA is $\approx$ 2 kJ/mol more energetically favourable (extrapolation to CCSD(T)/CBS level) than the hydrogen bonded complex. The reverse is true for the ammonia complex where the hydrogen bonded complex is $\approx$ 3kJ/mol more favourable. Although the spectra of both complexes were perturbed by large amplitude motions around the intermolecular bond effective fits of the lower rotational energy levels appear to confirm that TMA prefers to bind to the iodine whilst ammonia prefers the hydrogen.
Issue Date:2016-06-22
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper / Presentation
Rights Information:Copyright 2016 by the authors
Date Available in IDEALS:2017-01-26

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