초록
<P><B>Abstract</B><P>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<SUP>−</SUP>⋯(C4H6)n (X=Cl, Br, I where <I>n</I>=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 <I>cis</I>‐butadiene. In both Cl<SUP>−</SUP> and Br<SUP>−</SUP> complexes, the first solvation shell is shown to be at least [GRAPHIC OMISSION] from the vertical detachment energies (VDEs), however for I<SUP>−</SUP>, increases in the VDE may suggest a metastable, partially filled, first solvation shell for [GRAPHIC OMISSION] and a complete shell at [GRAPHIC OMISSION] . These results have implications for gas‐phase clustering in atmospheric and extraterrestrial environments.</P></P>