Electronic transitions of fluorene, dibenzofuran, carbazole, and dibenzothiophene: From the onset of absorption to the ionization threshold |
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Authors: | Duy Duc Nguyen Lina Nakhimovsky Jens Spanget-Larsen |
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Institution: | a Department of Science, Systems and Models, Roskilde University, DK-4000 Roskilde, Denmark b Biology Department, Brookhaven National Laboratory, Upton, NY 11973, USA c Chemistry Department, Stony Brook University, Stony Brook, NY 11794, USA |
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Abstract: | A comparative study of the electronic transitions of fluorene and its hetero-analogues dibenzofuran, carbazole, and dibenzothiophene was performed in a wide energy range. Gas phase, crystal phase, and linear dichroism electronic transmittance spectra were measured with synchrotron radiation. Electronic transitions to excited singlet states were predicted with time-dependent density functional theory, TD-B3LYP/6-31+G(d,p). Based on the experimental and theoretical results, symmetry assignments of electronic transitions in the vacuum and near-UV region are suggested. The correspondence between excited states in these molecules, similarities, and differences between their electronic spectra are discussed. |
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Keywords: | Electronic transitions Synchrotron radiation Gas phase spectroscopy Crystal spectroscopy Linear dichroism (LD) Polarization directions Time-dependent density functional theory (TD-DFT) |
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