Closing the shell: Gas-phase solvation of halides by 1,3-butadiene

Authors

Peter D. Watson
Christian T. Haakansson
Hayden T. Robinson
Timothy R. Corkish
James Brookes
Allan J. McKinley
Duncan A. Wild, Edith Cowan UniversityFollow

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

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

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

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