Determining the charge distribution and the direction of bond cleavage with femtosecond anisotropic x-ray liquidography

Jun Heo, Jong Goo Kim, Eun Hyuk Choi, Hosung Ki, Doo-Sik Ahn, Jungmin Kim, Seonggon Lee and Hyotcherl Ihee ()
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Jun Heo: Korea Advanced Institute of Science and Technology (KAIST)
Jong Goo Kim: Korea Advanced Institute of Science and Technology (KAIST)
Eun Hyuk Choi: Korea Advanced Institute of Science and Technology (KAIST)
Hosung Ki: Korea Advanced Institute of Science and Technology (KAIST)
Doo-Sik Ahn: Korea Advanced Institute of Science and Technology (KAIST)
Jungmin Kim: Korea Advanced Institute of Science and Technology (KAIST)
Seonggon Lee: Korea Advanced Institute of Science and Technology (KAIST)
Hyotcherl Ihee: Korea Advanced Institute of Science and Technology (KAIST)

Nature Communications, 2022, vol. 13, issue 1, 1-11

Abstract: Abstract Energy, structure, and charge are fundamental quantities characterizing a molecule. Whereas the energy flow and structure change in chemical reactions are experimentally characterized, determining the atomic charges of a molecule in solution has been elusive, even for a triatomic molecule such as triiodide ion, I3−. Moreover, it remains to be answered how the charge distribution is coupled to the molecular geometry; which I-I bond, if two I-I bonds are unequal, dissociates depending on the electronic state. Here, femtosecond anisotropic x-ray solution scattering allows us to provide the following answers in addition to the overall rich structural dynamics. The analysis unravels that the negative charge of I3− is highly localized on the terminal iodine atom forming the longer bond with the central iodine atom, and the shorter I-I bond dissociates in the excited state, whereas the longer one in the ground state. We anticipate that this work may open a new avenue for studying the atomic charge distribution of molecules in solution and taking advantage of orientational information in anisotropic scattering data for solution-phase structural dynamics.

Date: 2022
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DOI: 10.1038/s41467-022-28168-0

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