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Using Cyclic Voltammetry, UV-Vis-NIR, and EPR Spectroelectrochemistry to Analyze Organic Compounds
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Molecular structures and electronic transitions of 3,6-diphenyl-1,2-dithiin and its radical cation: a
Horst Hennig1, Frank Schumer, Joachim Reinhold
1Institut für Anorganische Chemie and Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig, Johannisallee 29, D-04103 Leipzig, Germany. hennigho@chemie.uni-leipzig.de
Abstract:
One-electron oxidation of 3,6-diphenyl-1,2-dithiin yields the corresponding radical cation. The product is stable at low temperatures and can be distinguished by a triplet EPR signal. Cyclic voltammetric, UV-vis spectroelectrochemical, and DFT studies were performed to elucidate its molecular structure and electronic properties. Time-dependent DFT calculations reproduce appreciably well the UV-vis spectral changes observed during the oxidation. The results reveal a moderately twisted structure of the 1,2-dithiin heterocycle in the radical cation.
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