Filming ultrafast roaming-mediated isomerization of bismuth triiodide in solution

Eun Hyuk Choi, Jong Goo Kim, Jungmin Kim, Hosung Ki, Yunbeom Lee, Seonggon Lee, Kihwan Yoon, Joonghan Kim, Jeongho Kim and Hyotcherl Ihee ()
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Eun Hyuk Choi: Korea Advanced Institute of Science and Technology (KAIST)
Jong Goo Kim: Korea Advanced Institute of Science and Technology (KAIST)
Jungmin Kim: Korea Advanced Institute of Science and Technology (KAIST)
Hosung Ki: Korea Advanced Institute of Science and Technology (KAIST)
Yunbeom Lee: Korea Advanced Institute of Science and Technology (KAIST)
Seonggon Lee: Korea Advanced Institute of Science and Technology (KAIST)
Kihwan Yoon: The Catholic University of Korea
Joonghan Kim: The Catholic University of Korea
Jeongho Kim: Inha University
Hyotcherl Ihee: Korea Advanced Institute of Science and Technology (KAIST)

Nature Communications, 2021, vol. 12, issue 1, 1-10

Abstract: Abstract Roaming reaction, defined as a reaction yielding products via reorientational motion in the long-range region (3 – 8 Å) of the potential, is a relatively recently proposed reaction pathway and is now regarded as a universal mechanism that can explain the unimolecular dissociation and isomerization of various molecules. The structural movements of the partially dissociated fragments originating from the frustrated bond fission at the onset of roaming, however, have been explored mostly via theoretical simulations and rarely observed experimentally. Here, we report an investigation of the structural dynamics during a roaming-mediated isomerization reaction of bismuth triiodide (BiI3) in acetonitrile solution using femtosecond time-resolved x-ray liquidography. Structural analysis of the data visualizes the atomic movements during the roaming-mediated isomerization process including the opening of the Bi-Ib-Ic angle and the closing of Ia-Bi-Ib-Ic dihedral angle, each by ~40°, as well as the shortening of the Ib···Ic distance, following the frustrated bond fission.

Date: 2021
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DOI: 10.1038/s41467-021-25070-z

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