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Closing the Shell: Gas-Phase Solvation of Halides by 1,3-Butadiene. | LitMetric
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 ⋯(C H ) (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 from the vertical detachment energies (VDEs), however for I , increases in the VDE may suggest a metastable, partially filled, first solvation shell for and a complete shell at . These results have implications for gas-phase clustering in atmospheric and extraterrestrial environments.
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