Electronic Spectra of Corannulenic Cations and Neutrals in Neon Matrices and Protonated Corannulene in the Gas Phase at 15 K

Rice, Corey A. and Fulara, Jan and Garkusha, Iryna and Nagy, Ádám and Hardy, François-Xavier and Gause, Oliver and Maier, John P.. (2015) Electronic Spectra of Corannulenic Cations and Neutrals in Neon Matrices and Protonated Corannulene in the Gas Phase at 15 K. Zeitschrift physikalische Chemie, 229 (10-12). pp. 1709-1728.

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Three absorption systems starting at 624.1, 601.2, and 590.0 nm were detected in a 6 K neon matrix following deposition of mass selected m/z = 250 ions produced from corannulene vapour in a hot cathode ion source. The two latter systems were also observed after deposition of neutral corannulene in solid neon with concomitant bombardment of the matrix with argon ions. The features in the absorption spectrum are assigned to the 42A′′  ← X2A′′ transition of cylobutadieno-benzo[ghi]fluoranthene cation and to the 32A′  ← X2A′′ and 32A′′  ← X2A′ transitions of two Jahn-Teller structures of bowl-shaped corannulene cations, respectively. The assignment is based on excitation energies calculated with the SAC-CI and CASPT2 methods. The electronic absorption spectrum of protonated corannulene has onsets at 515.1 and 398.8 nm in a neon matrix, following deposition of a mass-selected beam produced by reactions of corannulene with EtOH2+. The absorptions are assigned, on the basis of theoretical predictions, to the 3,41A  ← X1A transitions. The electronic spectrum was also recorded in the gas phase using a resonant multiphoton fragmentation technique in an ion trap at vibrational and rotational temperatures of 15 K. The 3,41A  ← X1A transitions are observed with origin bands at 521 ± 1 nm and 396.4 ± 0.1 nm. The 31A excited electronic state indicates fast internal conversion of ≈ 5 fs, while the 41A state has a lifetime of ≈ 0.2 ps. A distinct vibrational pattern is discernible in the 41A  ← X1A transition.
Faculties and Departments:05 Faculty of Science > Departement Chemie > Former Organization Units Chemistry > Physikalische Chemie (Maier)
UniBasel Contributors:Maier, John Paul and Rice, Corey Allen and Nagy, Adam and Fulara, Jan and Roth, Iryna and Hardy, François-Xavier and Gause, Oliver
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:De Gruyter
ISSN:2196-7156 (Online) ; 0942-9352 (Print)
Note:Publication type according to Uni Basel Research Database: Journal article
Identification Number:
Last Modified:30 Jun 2016 10:59
Deposited On:27 Apr 2016 14:55

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