Document Type
Journal Article
Publication Title
Chemistry - A European Journal
Publisher
Wiley
School
School of Science
RAS ID
60227
Funders
Australian Research Council / Danmarks Grundforskningsfond. Grant Number: DNRF93
Grant Number
ARC Number : LE110100093
Grant Link
http://purl.org/au-research/grants/arc/LE110100093
Abstract
Gas-phase solvation of halides by 1,3-butadiene has been studied via a combination of photoelectron spectroscopy and density functional theory. Photoelectron spectra for X−⋯(C4H6)n (X=Cl, Br, I where n=1-3, 1–3 and 1–7 respectively) are presented. For all complexes, the calculated structures indicate that butadiene is bound in a bidentate fashion through hydrogen-bonding, with the chloride complex showing the greatest degree of stabilisation of the internal C−C rotation of cis-butadiene. In both Cl− and Br− complexes, the first solvation shell is shown to be at least n = 4 from the vertical detachment energies (VDEs), however for I−, increases in the VDE may suggest a metastable, partially filled, first solvation shell for n = 4 and a complete shell at n = 6. These results have implications for gas-phase clustering in atmospheric and extraterrestrial environments.
DOI
10.1002/chem.202203570
Creative Commons License
This work is licensed under a Creative Commons Attribution-Noncommercial-No Derivative Works 4.0 License.
Comments
Watson, P. D., Haakansson, C. T., Robinson, H. T., Corkish, T. R., Brookes, J. R., McKinley, A. J., & Wild, D. A. (2023). Closing the Shell: Gas-phase solvation of halides by 1,3-butadiene. Chemistry–A European Journal, 29(37), article e202203570.
. https://doi.org/10.1002/chem.202203570