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

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.

• Time period of project: 2021-01-01 to 2022-03-01

• 2022

• Stropoli, Santino J.

• Boyer, Mark A.
• Edington, Sean C.
• Gerber, R. Benny
• Johnson, Mark A.
• Karimova, Natalia V.
• Khuu, Thien
• Lachowicz, Anton L.
• McCoy, Anne B.
• Messinger, Joseph P.
• Mitra, Sayoni
• Stropoli, Santino J.
• Yang, Nan
• Zakai, Itai

• Johnson, Mark A.

• Halogen bond
• Infrared
• Interface
• Spectroscopy

• data

• English

Primary associated publication

• 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). Preparation and Characterization of the Halogen Bonding Motif in the Isolated Cl −∙ IOH Complex with Cryogenic Ion Vibrational Spectroscopy. J. Phys. Chem. Lett., 13, 12, 2750-2756. https://doi.org/10.1021/acs.jpclett.2c00218

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2022-07-20