Chemistry - A European Journal
School of Science
Australian Research Council / Danmarks Grundforskningsfond. Grant Number: DNRF93
ARC Number : LE110100093
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.
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