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Molecular structures and electronic transitions of 3,6-Diphenyl-1,2-dithiin and its radical cation: a spectroelectrochemical and DFT study

By H. Hennig, F. Schumer, J. Reinhold, H. Kaden, W. Oelssner, W. Schroth, R. Spitzner and Frantisek Hartl

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

Publisher: ACS Publications
Year: 2006
OAI identifier: oai:centaur.reading.ac.uk:17269
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