Electronic Spectra of Gas-Phase Polycyclic Aromatic Nitrogen Heterocycle Cations: Isoquinoline(+) and Quinoline(+)
AuthorDryza, V; Sanelli, JA; Robertson, EG; Bieske, EJ
Source TitleThe Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory
PublisherAMER CHEMICAL SOC
Document TypeJournal Article
CitationsDryza, V., Sanelli, J. A., Robertson, E. G. & Bieske, E. J. (2012). Electronic Spectra of Gas-Phase Polycyclic Aromatic Nitrogen Heterocycle Cations: Isoquinoline(+) and Quinoline(+). JOURNAL OF PHYSICAL CHEMISTRY A, 116 (17), pp.4323-4329. https://doi.org/10.1021/jp3014942.
Access StatusThis item is currently not available from this repository
ARC Grant codeARC/DP0986980
C1 - Journal Articles Refereed
Electronic spectra of the gas-phase isoquinoline(+)-Ar and quinoline(+)-Ar complexes are recorded using photodissociation spectroscopy by monitoring the Ar loss channel. The D(3)←D(0) and D(4)←D(0) band origins for isoquinoline(+)-Ar are observed at 15245 ± 15 cm(-1) and 21960 ± 15 cm(-1), respectively, whereas for quinoline(+)-Ar they appear at 16050 ± 15 cm(-1) and 21955 ± 15 cm(-1), respectively. Strong vibronic progressions for the D(3)←D(0) band systems of both isoquinoline(+)-Ar and quinoline(+)-Ar are modeled and assigned in terms of ring deformation and carbon-carbon stretch vibrational modes using time-dependent density functional theory calculations in conjunction with Franck-Condon simulations. The properties of the isoquinoline(+) and quinoline(+) molecules are compared with those of the isoelectronic naphthalene(+) molecule. The existence of strong progressions in the visible spectra of isoquinoline(+)-Ar and quinoline(+)-Ar suggests that the corresponding isoquinoline(+) and quinoline(+) molecular cations are unlikely to be responsible for diffuse interstellar bands.
KeywordsPhysical Chemistry not elsewhere classified; Expanding Knowledge in the Chemical Sciences
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