High-Resolution Far-Infrared Spectroscopy of N-Substituted Two-Ring Polycyclic Aromatic Hydrocarbons: An Extended Study

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• 作者：S. Gruet ; O. Pirali ; M. Goubet ; D. W. Tokaryk ; P. Brechignac
• 刊名：Journal of Physical Chemistry A
• 出版年：2016
• 出版时间：January 14, 2016
• 年：2016
• 卷：120
• 期：1
• 页码：95-105
• 全文大小：487K
• ISSN：1520-5215

文摘

Polycyclic aromatic hydrocarbons (PAHs) and their N-substituted derivatives are among the largest species for which gas-phase high-resolution spectroscopy can be performed nowadays. In this paper we report the observation and analysis of spectra from several N-substituted two-ring PAHs, all taken in the “fingerprint” far-infrared region (<850 cm<sup>–1sup>). Together with accurate measurements of their pure rotational transitions in the millimeter and submillimeter ranges, these synchrotron-based Fourier transform infrared (FTIR) measurements provide an accurate description of the rotational energy levels in the ground and low-energy excited vibrational states of these species. To complement the experimental data, anharmonic DFT calculations were performed to obtain relatively accurate rotational and vibrational parameters. The calculated results strongly support the rotational analysis and provide a good estimate of the equilibrium structures for each species. Extended measurements, analysis, and calculations are presented here for the far-IR bands of quinoline (C<sub>9sub>H<sub>7sub>N), isoquinoline (C<sub>9sub>H<sub>7sub>N), quinoxaline (C<sub>8sub>H<sub>6sub>N<sub>2sub>), quinazoline (C<sub>8sub>H<sub>6sub>N<sub>2sub>), [1,5]-naphthyridine (C<sub>8sub>H<sub>6sub>N<sub>2sub>), [1,6]-naphthyridine (C<sub>8sub>H<sub>6sub>N<sub>2sub>), and indole (C<sub>8sub>H<sub>7sub>N) molecules.