Closing the Shell: Gas-Phase Solvation of Halides by 1,3-Butadiene

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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 (Figure presented.) from the vertical detachment energies (VDEs), however for I, increases in the VDE may suggest a metastable, partially filled, first solvation shell for (Figure presented.) and a complete shell at (Figure presented.). These results have implications for gas-phase clustering in atmospheric and extraterrestrial environments.

Original languageEnglish
Article numbere202203570
JournalChemistry - A European Journal
Volume29
Issue number37
DOIs
Publication statusPublished - 3 Jul 2023

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