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Article

Structural Dynamics of C2F4I2 in Cyclohexane Studied via Time-Resolved X-ray Liquidography

1
Department of Chemistry and KI for the BioCentury, Korea Advanced Institute of Science and Technology (KAIST), Daejeon 34141, Korea
2
Center for Nanomaterials and Chemical Reactions, Institute for Basic Science (IBS), Daejeon 34141, Korea
3
Institute of Materials Structure Science, High Energy Accelerator Research Organization, 1-1 Oho, Tsukuba 305-0801, Ibaraki, Japan
4
Department of Materials Structure Science, School of High Energy Accelerator Science, The Graduate University for Advanced Studies, 1-1 Oho, Tsukuba 305-0801, Ibaraki, Japan
5
Department of Chemistry, Inha University, 100 Inha-ro, Michuhol-gu, Incheon 22212, Korea
*
Author to whom correspondence should be addressed.
These authors contributed equally to this work.
Academic Editor: Ki Hyun Nam
Int. J. Mol. Sci. 2021, 22(18), 9793; https://doi.org/10.3390/ijms22189793
Received: 17 August 2021 / Revised: 6 September 2021 / Accepted: 8 September 2021 / Published: 10 September 2021
(This article belongs to the Special Issue Molecular Dynamics from Macromolecule to Small Molecules)
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. View Full-Text
Keywords: time-resolved X-ray liquidography; 1,2-diiodotetrafluoroethane; haloalkane; structural dynamics; photodissociation; isomer; stereochemistry time-resolved X-ray liquidography; 1,2-diiodotetrafluoroethane; haloalkane; structural dynamics; photodissociation; isomer; stereochemistry
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MDPI and ACS Style

Gu, J.; Lee, S.; Eom, S.; Ki, H.; Choi, E.H.; Lee, Y.; Nozawa, S.; Adachi, S.-i.; Kim, J.; Ihee, H. Structural Dynamics of C2F4I2 in Cyclohexane Studied via Time-Resolved X-ray Liquidography. Int. J. Mol. Sci. 2021, 22, 9793. https://doi.org/10.3390/ijms22189793

AMA Style

Gu J, Lee S, Eom S, Ki H, Choi EH, Lee Y, Nozawa S, Adachi S-i, Kim J, Ihee H. Structural Dynamics of C2F4I2 in Cyclohexane Studied via Time-Resolved X-ray Liquidography. International Journal of Molecular Sciences. 2021; 22(18):9793. https://doi.org/10.3390/ijms22189793

Chicago/Turabian Style

Gu, Jain, Seonggon Lee, Seunghwan Eom, Hosung Ki, Eun H. Choi, Yunbeom Lee, Shunsuke Nozawa, Shin-ichi Adachi, Jeongho Kim, and Hyotcherl Ihee. 2021. "Structural Dynamics of C2F4I2 in Cyclohexane Studied via Time-Resolved X-ray Liquidography" International Journal of Molecular Sciences 22, no. 18: 9793. https://doi.org/10.3390/ijms22189793

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