Infrared Spectrum Of The 1-iodopropyl Radical Produced From Reaction Of I + Propene In Solid Para-hydrogen

Lin, Wei

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https://hdl.handle.net/2142/111531 Copy

Description

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

Issue Date

2021-06-23

Keyword(s)

Radicals

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.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

eng

Permalink

http://hdl.handle.net/2142/111531

DOI

10.15278/isms.2021.WM03

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