4816-68-6Relevant academic research and scientific papers
High resolution GHz and THz (FTIR) spectroscopy and theory of parity violation and tunneling for 1,2-dithiine (C4H4S2) as a candidate for measuring the parity violating energy difference between enantiomers of chiral molecules
Albert,Bolotova,Chen,Fábri,Horny,Quack,Seyfang,Zindel
, p. 21976 - 21993 (2016/08/17)
We report high resolution spectroscopic results of 1,2-dithiine-(1,2-dithia-3,5-cyclohexadiene, C4H4S2) in the gigahertz and terahertz spectroscopic ranges and exploratory theoretical calculations of parity violation and tunneling processes in view of a possible experimental determination of the parity violating energy difference ΔpvE in this chiral molecule. Theory predicts that the parity violating energy difference between the enantiomers in their ground state (ΔpvE ? 1.1 × 10-11(hc) cm-1) is in principle measurable as it is much larger than the calculated tunneling splitting for the symmetrical potential ΔE± -24 (hc) cm-1. With a planar transition state for stereomutation at about 2500 cm-1 tunneling splitting becomes appreciable above 2300 cm-1. This makes levels of well-defined parity accessible to parity selection by the available powerful infrared lasers and thus useful for one of the existing experimental approaches towards molecular parity violation. The new GHz spectroscopy leads to greatly improved ground state rotational parameters for 1,2-dithiine. These are used as starting points for the first successful analyses of high resolution interferometric Fourier transform infrared (FTIR, THz) spectra of the fundamentals ν17 (1308.873 cm-1 or 39.23903 THz), ν22 (623.094 cm-1 or 18.67989 THz) and ν3 (1544.900 cm-1 or 46.314937 THz) for which highly accurate spectroscopic parameters are reported. The results are discussed in relation to current efforts to measure ΔpvE.
Synthesis, properties, oxidation, and electrochemistry of 1,2- dichalcogenins
Block, Eric,Birringer, Marc,Deorazio, Russell,Fabian, Juergen,Glass, Richard S.,Guo, Chuangxing,He, Chunhong,Lorance, Edward,Qian, Quangsheng,Schroeder, T. Benjamin,Shan, Zhixing,Thiruvazhi, Mohan,Wilson, George S.,Zhang, Xing
, p. 5052 - 5064 (2007/10/03)
Syntheses are presented of the 1,2-dichalcogenins: 1,2-dithiin, 1,2- diselenin, and 2-selenathiin, both substituted and unsubstituted. 1,2-Dithiin and 1,2-diselenin are prepared by reaction of PhCH2XNa (X = S or Se) with 1,4-bis(trimethylsilyl)-1,3-butadiyne followed by reductive cleavage and oxidation. 2-Selenathiin is similarly prepared using a mixture of PhCH2SeNa and PhCH2SNa. Reaction of titanacyclopentadienes with (SCN)2 or (SeCN)2 followed by bis(thiocyanate) or bis(selenocyanate) cyclization affords substituted 1,2-dithiins or 1,2-diselenins, respectively. With S2Cl2, 1,2- dithiins are directly formed from titanacyclopentadienes. Oxidation of 1,2- dithiins and 1,2-diselenins gives the corresponding 1-oxide and, with 1,2- dithiins and excess oxidant, 1,1-dioxides; oxidation of 2-selenathiin gives the 2-oxide. Electrochemical oxidation of 1,2-dichalcogenins, which have a twisted geometry, affords planar radical cations by an EC mechanism. One- electron AlCl3 oxidation of 3,6-diphenyl-1,2-dithiin gives the corresponding radical cation, characterized by EPR spectroscopy. Theoretical calculations result in a flattened structure for the 1,2-dithiin radical cation and a fully planar structure for the 1,2-diselenin radical cation. The 77Se NMR chemical shifts of 1,2-diselenin are characteristically high-field-shifted with respect to open chain diselenides in good agreement with results of GIAO-DFT calculations based on MP2 and DFT optimum geometries.
1,2-Dithiines and precursors, XVI: Synthesis, structure, and reactivity of non-anellated 1,2-dithiines
Schroth, Werner,Dunger, Simona,Billig, Frank,Spitzner, Roland,Herzschuh, Rainer,Vogt, Almut,Jende, Thomas,Israel, Gunter,Barche, Jens,Stroehl, Dieter,Sieler, Joachim
, p. 12677 - 12698 (2007/10/03)
Various monocyclic 1,2-dithiines 6a,b,d-t were prepared via (Z,Z)-1,4-difunctionalized butadienes (4-11,19,20). A twisted cyclic structure A is unequivocally proved rather than of the ringopened valence isomer B. The reactivity of these 1,2-dithiines is d
