Electronic spectra of oxygen containing polycyclic hydrocarbon cations and the protonated analogues

Chakraborty, Arghya and Fulara, Jan and Maier, John P.. (2015) Electronic spectra of oxygen containing polycyclic hydrocarbon cations and the protonated analogues. Journal of Chemical Physics, 143 (8). 084312.

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Official URL: http://edoc.unibas.ch/dok/A6428690

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The electronic transitions of 9-fluorenone FL+ and 2,3,6,7-dibenzotropone DBT+ cations were detected in 6 K neon matrices following a mass-selective deposition. The absorptions at 649.2 and 472.2 nm are assigned to the 2 2B1←X̃2A2 FL+ and 22A′←X̃2A′ DBT+ transitions. Absorption spectra of protonated 9-fluorenone H+-FL and 2,3,6,7-dibenzotropone H+-DBT have also been measured. Protonation of the oxygenated polycyclic aromatic hydrocarbons is carried out in a hot cathode source via in situ produced protonated ethanol. Vibrationally resolved absorptions commencing at 423.3 nm of H-FL+ and two band systems of H-DBT+ with origins at 502.4 and 371.5 nm are assigned to the 21A′←X̃1A′ electronic transition of 9-hydroxy-fluorenyl cation and 1 1A←X̃1A, 2 1A←X̃1A of 2,3,6,7-dibenzocycloheptenol cation. The assignments are based on vertical excitation energy calculations with time dependent density functional theory, symmetry adapted cluster configuration interaction, and MS-CASPT2 methods.
Faculties and Departments:05 Faculty of Science > Departement Chemie > Former Organization Units Chemistry > Physikalische Chemie (Maier)
UniBasel Contributors:Maier, John Paul and Fulara, Jan and Chakraborty, Arghya
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:AIP Publishing
Note:Publication type according to Uni Basel Research Database: Journal article
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Last Modified:24 Apr 2017 09:34
Deposited On:02 Oct 2015 10:01

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