標題: Infrared Spectra of Protonated Pyrene and Its Neutral Counterpart in Solid para-Hydrogen
作者: Bahou, Mohammed
Wu, Yu-Jong
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: 20-六月-2013
摘要: Protonated polycyclic aromatic hydrocarbons (H(+)PAHs) have been reported to have infrared (IR) bands at wavenumbers near those of unidentified infrared (UIR) emission bands from interstellar objects. We produced 1-C16H11+ and 1-C16H11 upon electron bombardment during matrix deposition of p-H-2 containing pyrene (C16H10) in a small proportion. Intensities of absorption features of 1-C16H11+ decreased after the matrix was maintained in darkness or irradiated with light at 365 nm, whereas those of 1-C16H11 increased. The observed line wavenumbers and relative intensities of 1-C16H11+ and 1-C16H11 agree satisfactorily with the scaled vibrational wavenumbers and IR intensities predicted with the B3PW91/6-311++G(2d,2p) method. Our method, being relatively clean with negligible fragmentation, is applicable to larger H(+)PAH; it has the advantages of producing excellent IR spectra covering a broad spectral range with narrow lines and accurate intensities, so that structural identification among various isomers is feasible.
URI: http://dx.doi.org/10.1021/jz400923k
http://hdl.handle.net/11536/22289
ISSN: 1948-7185
DOI: 10.1021/jz400923k
期刊: JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume: 4
Issue: 12
起始頁: 1989
結束頁: 1993
顯示於類別:期刊論文


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  1. 000320979400001.pdf