title: Molecular structures and electronic transitions of 3,6-diphenyl-1,2-dithiin and its radical cation: a spectroelectrochemical and DFT study.
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.
authors.affiliation: Institut 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
authors.forename: Horst
authors.initials: H
authors.lastname: Hennig
authors.forename: Frank
authors.initials: F
authors.lastname: Schumer
authors.forename: Joachim
authors.initials: J
authors.lastname: Reinhold
authors.forename: Heiner
authors.initials: H
authors.lastname: Kaden
authors.forename: Wolfram
authors.initials: W
authors.lastname: Oelssner
authors.forename: Werner
authors.initials: W
authors.lastname: Schroth
authors.forename: Roland
authors.initials: R
authors.lastname: Spitzner
authors.forename: Frantisek
authors.initials: F
authors.lastname: Hartl
mesh_terms: D002412:Cations / Q000737:chemistry; D004563:Electrochemistry; D004583:Electrons; D005609:Free Radicals / Q000737:chemistry*; D015394:Molecular Structure; D013057:Spectrum Analysis; D013440:Sulfides / Q000737:chemistry*
chemical_list: D002412:Cations; D005609:Free Radicals; D013440:Sulfides