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Thiocarbonyl compounds from β-substituted vinylald- and -ketimmonium derivatives

“…The conformational mobility and possible intramolecular rearrangements of 5 have been studied by the AM1 semi-empirical methods [13]. The potential stationary states that can retain their individuality in the reaction medium were divided into three groups.…”

“…Rotamers most promising from the viewpoint of trimerization have also been recognized. The relative stabilities of trimers have been compared and of these the most stable structure has been offered (figure 2) [13]. Quantum-chemical calculations of possible structural transformations of 7 have been carried out [14].…”

“…The relative stabilities of trimers have been compared and of these the most stable structure has been offered (figure 2) [13]. Quantum-chemical calculations of possible structural transformations of 7 have been carried out [14]. Semi-empirical AM1 and PM3 methods have been used to show the possible formation of 7a and its tautomer, 3-methylthio-3-phenylprop-2-ene-1-thione (7b).…”

“…The possibility of preparing 1,2-dithiolane derivatives, the main fragment of biologically essential lipoic acid, from the reaction products in non-polar solvents (scheme 5) has been carefully considered [14].…”

“…The 1 H NMR spectra (CDCl 3 , δ, ppm) show signals at 3.96 s (2H, CH 2 ) (for 13), 4.32 s (2H, CH 2 ) (for 14), 7.08-8.35 m (1H, NH and 10H, H arom.). 13 C NMR spectra (CDCl 3 , δ C , ppm) exhibit signals at 38.01 (CH 2 ) (for 13), 39.05 (CH 2 ) (for 14).…”