標題: Infrared Spectra of the 1-Pyridinium (C5H5NH+) Cation and Pyridinyl (C5H5NH and 4-C5H6N) Radicals Isolated in Solid para-Hydrogen
作者: Golec, Barbara
Das, Prasanta
Bahou, Mohammed
Lee, Yuan-Pern
應用化學系
應用化學系分子科學碩博班
Department of Applied Chemistry
Institute of Molecular science
公開日期: 19-十二月-2013
摘要: Protonated pyridine and its neutral counterparts (C5H6N) are important intermediates in organic and biological reactions and in the atmosphere. We have recorded the IR absorption spectra of the 1-pyriclinium (C5H5-NH+) cation, 1-pyridinyl (C5H5NH), and 4-pyridinyl (4-C5H6N) produced on electron bombardment during matrix deposition of a mixture of pyridine (C5H5N) and p-H-2 at 3.2 K; all spectra were previously unreported. The IR features of C5H5NH+ diminished in intensity after the matrix was maintained in darkness for 15 h, whereas those of C5H5NH and 4-C5H6N radicals increased. Irradiation of this matrix with light at 365 nm diminished lines of C5H5NH+ and C but enhanced lines of 4-C5H6N slightly, whereas irradiation at 405 nm diminished lines of 4-C5H6N significantly. Observed wavenumbers and relative intensities of these species agree satisfactorily with the anharmonic vibrational wavenumbers and IR intensities predicted with the B3LYP/6-31++G(d,p) method. Assignments of C5H5NH and 4-C5H6N radicals were further supported by the observation of similar spectra when a CI2/C5H5N5N/p-H-2 matrix was irradiated first at 365 nm and then with IR light to generate H atoms to induce the H + C5H5N reaction.
URI: http://dx.doi.org/10.1021/jp407668z
http://hdl.handle.net/11536/23407
ISSN: 1089-5639
DOI: 10.1021/jp407668z
期刊: JOURNAL OF PHYSICAL CHEMISTRY A
Volume: 117
Issue: 50
起始頁: 13680
結束頁: 13690
顯示於類別:期刊論文


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