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Publication Abstract: In the presence of a halide ion, hypohalous acids can adopt two binding motifs upon formation of the ion-molecule complexes [XHOY]−, (X, Y = Cl, Br, I): a hydrogen (HB) bond to the acid OH group and a halogen (XB) bond between the anion and the acid halogen. Here we isolate the X-bonded Cl−∙IOH ion-molecule complex by collisions of I−∙(H2O)n clusters with HOCl vapor and measure its vibrational spectrum by IR photodissociation of the H2-tagged complex. Anharmonic analysis of its vibrational band pattern reveals that formation of the XB complex results in dramatic lowering of the HOI bending fundamental frequency and elongation of the O-I bond (by 168 cm−1 and 0.13 Å, respectively, relative to isolated HOI). The frequency of the O-I stretch (estimated 436 cm−1) is also encoded in the spectrum by the weak v = 0 → 2 overtone transition at 872 cm−1. Research Data Curation Program, UC San Diego, La Jolla, 92093-0175 (https://lib.ucsd.edu/rdcp) Stropoli, Santino J.; Khuu, Thien; Messinger, Joseph P.; Karimova, Natalia V.; Boyer, Mark A.; Zakai, Itai; Mitra, Sayoni; Lachowicz, Anton L.; Yang, Nan; Edington, Sean C.; Gerber, R. Benny; McCoy, Anne B.; Johnson, Mark A. (2022). Data from: Preparation and Characterization of the Halogen Bonding Motif in the Isolated Cl−∙IOH Complex with Cryogenic Ion Vibrational Spectroscopy. In Center for Aerosol Impacts on Chemistry of the Environment (CAICE). UC San Diego Library Digital Collections. https://doi.org/10.6075/J03J3D4S
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