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Title:Infrared Spectrum Of The 1-iodopropyl Radical Produced From Reaction Of I + Propene In Solid Para-hydrogen
Author(s):Lin, Wei
Contributor(s):Lee, Yuan-Pern; Chen, Yu-Hsuan; Tsai, Huei-Ru
Abstract:The addition reactions of iodine atom with propene in solid para-hydrogen (p-H$_{2}$) matrices were investigated with infrared (IR) absorption spectroscopy. Mixtures of propene and I$_{2}$ seeded in p-H$_{2}$ were co-deposited at 3.3 K for 7 to 8 hours, followed by irradiations with ultraviolet lights at various wavelengths to study the reaction of I atoms with propene. Quantum chemical calculations were carried out at the B3LYP/aug-cc-pVTZ-pp level in order to determine the relative energies, vibrational wavenumbers and IR intensities of 1-iodopropyl and 2-iodopropyl radicals. The transitions belong to I$_{2}$-propene complex, 1-iodopropyl radical, and the anti conformer of 1,2-diiodopropane were recorded and assigned. The assignments were based on expected reaction, the vibrational wavenumbers and IR intensities from theoretical calculations, and secondary photolysis behavior. The observation of 1-iodopropyl radical, the isomer with the least energy, indicates that the addition of iodine atom occurs at the terminal carbon atom. The role of the p-H$_{2}$ matrices, the difference between this reaction and the previously reported Cl + propene reaction will be discussed.
Issue Date:2021-06-23
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper / Presentation
Date Available in IDEALS:2021-09-24

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