@article{KirpichenkoKleinpeterUshakovetal.2011,
  author    = {Kirpichenko, Svetlana V. and Kleinpeter, Erich and Ushakov, Igor A. and Shainyan, Bagrat A.},
  title     = {Conformational Analysis of 3-Methyl-3-Silathiane and 3-Fluoro-3-Methyl-3-Silathiane},
  series = {Journal of physical organic chemistry},
  volume    = {24},
  journal   = {Journal of physical organic chemistry},
  number    = {4},
  publisher = {Wiley-Blackwell},
  address   = {Hoboken},
  issn      = {0894-3230},
  doi       = {10.1002/poc.1758},
  pages     = {320 -- 326},
  year      = {2011},
  abstract  = {The conformational equilibria of 3-methyl-3-silathiane 5, 3-fluoro-3-methyl-3-silathiane 6 and 1-fluoro-1-methyl-1- silacyclohexane 7 have been studied using low temperature C-13 NMR spectroscopy and theoretical calculations. The conformer ratio at 103 K was measured to be about 5(ax):5(eq) - 15:85, 6(ax):6(eq)-50:50 and 7(ax):7(eq)-25:75. The equatorial preference of the methyl group in 5 (0.35 kcal mol(-1)) is much less than in 3-methylthiane 9 (1.40 kcal mol(-1)) but somewhat greater than in 1-methyl-1-silacyclohexane 1 (0.23 kcal mol(-1)). Compounds 5-7 have low barriers to ring inversion: 5.65 (ax -> eq) and 6.0 kcal mol(-1) (eq -> ax) (5), 4.6 kcal mol(-1) (6), 5.1 kcal mol(-1) (Me-ax -> Me-eq), and 5.4 kcal mol(-1) (Me-eq -> Me-ax) (7). Steric effects cannot explain the observed conformational preferences, like equal population of the two conformers of 6, or different conformer ratio for 5 and 7. Actually, by employing the NBO analysis, in particular, considering the second order perturbation energies, vicinal stereoelectronic interactions between the Si-X and adjacent C-H, C-S, and C-C bonds proved responsible.},
  language  = {en}
}
@article{ShainyanKleinpeterSuslova2019,
  author    = {Shainyan, Bagrat A. and Kleinpeter, Erich and Suslova, E. N.},
  title     = {Conformational Analysis of (1,1′-Phenyl-1,1′-silacyclohex-1-yl)disiloxane},
  series = {Russian journal of general chemistry},
  volume    = {89},
  journal   = {Russian journal of general chemistry},
  number    = {4},
  publisher = {Pleiades Publ.},
  address   = {New York},
  issn      = {1070-3632},
  doi       = {10.1134/S1070363219040121},
  pages     = {713 -- 716},
  year      = {2019},
  abstract  = {The DFT and MP2 theoretical conformational analysis of the recently synthesized (1,1-phenyl-1,1-silacyclohex-1-yl)disiloxane has revealed the energetic preference of the Ph-ax,Ph-ax conformer. The Ph-ax,Ph-ax: Ph-ax,Ph-eq: Ph-eq,Ph-eq conformers ratio has been estimated as of 46.6: 33.1: 20.3 from the M062X/6-311G(d,p) free energy simulation, suggesting the possibility of detecting individual conformers experimentally, e.g., by low-temperature H-1 and C-13 NMR spectroscopy. However, only the presence of several conformers has been detected by means of H-1 NMR spectroscopy at 113 K; determination of the (Hz) and G(\#) (kcal/mol) parameters for the 6-membered ring interconversion has been impossible due to the signals broadening at low temperature, signal temperature shifts, and extremely low barrier of ring inversion at T-c < 113 K.},
  language  = {en}
}