title: Electronic spectra of gas-phase polycyclic aromatic nitrogen heterocycle cations: isoquinoline+ and quinoline+.
abstract: 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.
authors.affiliation: School of Chemistry, The University of Melbourne, Victoria, Australia 3010.
authors.forename: Viktoras
authors.initials: V
authors.lastname: Dryza
authors.forename: Julian A
authors.initials: JA
authors.lastname: Sanelli
authors.forename: Evan G
authors.initials: EG
authors.lastname: Robertson
authors.forename: Evan J
authors.initials: EJ
authors.lastname: Bieske
mesh_terms: D005740:Gases / Q000737:chemistry; D007546:Isoquinolines / Q000737:chemistry*; D056951:Photoelectron Spectroscopy; D011084:Polycyclic Aromatic Hydrocarbons / Q000737:chemistry*; D011789:Quantum Theory; D011804:Quinolines / Q000737:chemistry*
chemical_list: D005740:Gases; D007546:Isoquinolines; D011084:Polycyclic Aromatic Hydrocarbons; D011804:Quinolines; C037219:quinoline; C039109:isoquinoline