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Infrared spectra of 3-hydroxy-(1H)-pyridinium cation and 3-hydroxy-(1H)-pyridinyl radical isolated in solid para-hydrogen

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Title: Infrared spectra of 3-hydroxy-(1H)-pyridinium cation and 3-hydroxy-(1H)-pyridinyl radical isolated in solid para-hydrogen
Authors: Tsuge, Masashi Browse this author
Lai, Chia-Peng Browse this author
Lee, Yuan-Pern Browse this author
Keywords: solid para-hydrogen
Infrared spectra
Issue Date: 7-Jul-2018
Publisher: American Institute of Physics (AIP)
Journal Title: Journal of chemical physics
Volume: 149
Issue: 1
Start Page: 014306
Publisher DOI: 10.1063/1.5038363
Abstract: As pyridine and its derivatives are regarded as building blocks of nitrogen-containing polycyclic aromatic hydrocarbons, spectral identifications of their protonated and hydrogenated species are important. The infrared (IR) absorption spectra of the 3-hydroxy-(1H)-pyridinium cation, 3-C5H4( OH)NH+, and the 3-hydroxy-(1H)-pyridinyl radical, 3-C5H4(OH) NH, produced on electron bombardment during deposition of a mixture of 3-hydroxypyridine, 3-C5H4(OH)N, and para-H-2 to form a matrix at 3.2 K were recorded. Intense IR absorption lines of trans-3-C5H4(OH) NH+ at 3594.4, 3380.0, 1610.6, 1562.2, 1319.4, 1193.8, 1167.5, and 780.4 cm(-1) and eleven weaker ones decreased in intensity after the matrix was maintained in darkness for 20 h, whereas lines of trans-3-C5H4(OH) NH at 3646.2, 3493.4, 3488.7, 1546.7, 1349.6, 1244.1, 1209.1, 1177.3, 979.8, and 685.2 cm(-1) and nine weaker ones increased. The intensities of lines of trans-3-C5H4(OH) NH decreased upon irradiation at 520 nm and diminished nearly completely upon irradiation at 450 nm, whereas those of trans-3-C5H4(OH) NH+ remained unchanged upon irradiation at 370, 450, and 520 nm. Observed vibrational wavenumbers and relative intensities of these species agree satisfactorily with the scaled harmonic vibrational wavenumbers and IR intensities predicted with the B3LYP/aug-cc-pVTZ method. The observed 3-C5H4(OH) NH+ cation and 3-C5H4(OH) NH radical are predicted to be the most stable species among all possible isomers by quantum-chemical calculations. Published by AIP Publishing.
Rights: The following article has been submitted to/accepted by Journal of Chemical Physics. After it is published, it will be found at https://aip.scitation.org/doi/10.1063/1.5038363.
Type: article (author version)
URI: http://hdl.handle.net/2115/71355
Appears in Collections:低温科学研究所 (Institute of Low Temperature Science) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

Submitter: 柘植 雅士

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