UV photochemistry of 1,3-cyclohexadiene isolated in solid parahydrogen
| Autor: | Takamasa Momose, Shin Yi Toh, Brendan Moore, Pavle Djuricanin, Jun Miyazaki |
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| Rok vydání: | 2021 |
| Předmět: |
Reaction mechanism
010405 organic chemistry Infrared Chemistry Organic Chemistry Photodissociation Matrix isolation Infrared spectroscopy 1 3-Cyclohexadiene 010402 general chemistry Photochemistry 01 natural sciences 0104 chemical sciences Analytical Chemistry Inorganic Chemistry chemistry.chemical_compound Density functional theory Conformational isomerism Spectroscopy |
| Zdroj: | Journal of Molecular Structure. 1224:128986 |
| ISSN: | 0022-2860 |
| DOI: | 10.1016/j.molstruc.2020.128986 |
| Popis: | 1,3-cyclohexadiene was isolated in solid parahydrogen, and its photochemical reactions were studied via irradiation with 193 nm photons from an ArF excimer laser. Photoproducts were identified using Fourier-transform infrared spectroscopy supported by density functional theory calculations. Photolysis with 193 nm light caused the formation of two well-characterized conformers of 1,3,5-hexatriene, tZt-1,3,5-hexatriene and tEt-1,3,5-hexatriene. A third initial photoproduct was identified as the conformer cZc-1,3,5-hexatriene, and its infrared spectrum was characterized for the first time. In addition, the bicyclo[2.2.0]hex‑2-ene and 1-methyl-bicyclo[2.1.0]pent‑2-ene were also found to be a minor products from photo-induced ring-closure reactions, where the latter further converts to 2-methyl-cyclopentadiene. The reaction mechanisms and stability of these products are discussed using infrared spectroscopy and density functional theory calculations. |
| Databáze: | OpenAIRE |
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