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Structural dynamics of c2f4i2 in cyclohexane studied via time-resolved x-ray liquidography

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Title
Structural dynamics of c2f4i2 in cyclohexane studied via time-resolved x-ray liquidography
Author(s)
Jain Gu; Seonggon Lee; Seunghwan Eom; Hosung Ki; Eun Hyuk Choi; Yunbeom Lee; Nozawa, Shunsuke; Adachi, Shin-Ichi; Kim, Jeongho; Hyotcherl Ihee
Publication Date
2021-09-01
Journal
International Journal of Molecular Sciences, v.22, no.18
Publisher
MDPI
Abstract
© 2021 by the authors. Licensee MDPI, Basel, Switzerland.The halogen elimination of 1,2-diiodoethane (C2H4I2) and 1,2-diiodotetrafluoroethane (C2F4I2) serves as a model reaction for investigating the influence of fluorination on reaction dynamics and solute–solvent interactions in solution-phase reactions. While the kinetics and reaction pathways of the halogen elimination reaction of C2H4I2 were reported to vary substantially depending on the solvent, the solvent effects on the photodissociation of C2F4I2 remain to be explored, as its reaction dynamics have only been studied in methanol. Here, to investigate the solvent dependence, we conducted a time-resolved X-ray liquidography (TRXL) experiment on C2F4I2 in cyclohexane. The data revealed that (ⅰ) the solvent dependence of the photoreaction of C2F4I2 is not as strong as that observed for C2H4I2, and (ⅱ) the nongeminate recombination leading to the formation of I2 is slower in cyclohexane than in methanol. We also show that the molecular structures of the relevant species determined from the structural analysis of TRXL data provide an excellent benchmark for DFT calculations, especially for investigating the relevance of exchange-correlation functionals used for the structural optimization of haloalkanes. This study demonstrates that TRXL is a powerful technique to study solvent dependence in the solution phase.
URI
https://pr.ibs.re.kr/handle/8788114/10339
DOI
10.3390/ijms22189793
ISSN
1661-6596
Appears in Collections:
Center for Nanomaterials and Chemical Reactions(나노물질 및 화학반응 연구단) > 1. Journal Papers (저널논문)
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