@article{ShainyanSuslovaTranDinhPhienetal.2019,
  author    = {Shainyan, Bagrat A. and Suslova, Elena N. and Tran Dinh Phien, and Shlykov, Sergey A. and Heydenreich, Matthias and Kleinpeter, Erich},
  title     = {1-Methylthio-1-phenyl-1-silacyclohexane: Synthesis, conformational preferences in gas and solution by GED, NMR and theoretical calculations},
  series = {Tetrahedron},
  volume    = {75},
  journal   = {Tetrahedron},
  number    = {46},
  publisher = {Elsevier},
  address   = {Oxford},
  issn      = {0040-4020},
  doi       = {10.1016/j.tet.2019.130677},
  pages     = {9},
  year      = {2019},
  abstract  = {1-Methylthio-1-phenyl-1-silacyclohexane 1, the first silacyclohexane with the sulfur atom at silicon, was synthesized and its molecular structure and conformational preferences studied by gas-phase electron diffraction (GED) and low temperature C-13 and Si-29 NMR spectroscopy (LT NMR). Quantum-chemical calculations were carried out both for the isolated species and solvate complexes in gas and in polar medium. The predominance of the 1-MeSaxPheq conformer in gas phase (1-Ph-eq :1-Ph-ax = 55:45, Delta G degrees = 0.13 kcal/mol) determined from GED is consistent with that measured in the freon solution by LT NMR (1-Ph-eq:1-Ph-ax = 65:35, Delta G degrees = 0.12 kcal/mol), the experimentally measured ratios being close to that estimated by quantum chemical calculations at both the DFT and MP2 levels of theory. (C) 2019 Elsevier Ltd. All rights reserved.},
  language  = {en}
}
@article{ShainyanSuslovaKleinpeter2012,
  author    = {Shainyan, Bagrat A. and Suslova, Elena N. and Kleinpeter, Erich},
  title     = {Conformational analysis of 4,4-dimethyl-1-(trifluoromethylsulfonyl)-1,4-azasilinane and 2,2,6,6-tetramethyl-4- (trifluoromethylsulfonyl)-1,4,2,6-oxazadisilinane},
  year      = {2012},
  abstract  = {4,4-Dimethyl-1-(trifluoromethylsulfonyl)-1,4-azasilinane 1 and 2,2,6,6-tetramethyl-4-(trifluoromethylsulfonyl)- 1,4,2,6-oxazadisilinane 2 were studied by variable temperature dynamic 1H, 13C, 19F NMR spectroscopy and theoretical calculations at the DFT (density functional theory) and MP2 (Moller-Plesset 2) levels of theory. Both kinetic (barriers to ring inversion) and thermodynamic data (frozen conformational equilibria) could be obtained for the two compounds. The computations revealed two minima on the potential energy surface for molecules 1 and 2 corresponding to the rotamers with the CF3SO2 group directed inward and outward the ring, the latter being 0.20.4 kcal/mol (for 1) and 1.1 kcal/mol (for 2) more stable than the former. The vibrational calculations at the DFT and MP2 levels of theory give the values of the free energy difference Delta G degrees for the 'inward' reversible arrow 'outward' equilibrium consistent with those determined from the experimentally measured ratio of the rotamers. The structure of crystalline compound 2 was ascertained by X-ray diffraction analysis.},
  language  = {en}
}
@article{ShainyanSuslovaKleinpeter2012,
  author    = {Shainyan, Bagrat A. and Suslova, Elena N. and Kleinpeter, Erich},
  title     = {Conformational analysis of 4,4-dimethyl-1-(trifluoromethylsulfonyl)-1,4-azasilinane and 2,2,6,6-tetramethyl-4-(trifluoromethylsulfonyl)-1,4,2,6-oxazadisilinane},
  series = {Journal of physical organic chemistry},
  volume    = {25},
  journal   = {Journal of physical organic chemistry},
  number    = {1},
  publisher = {Wiley-Blackwell},
  address   = {Hoboken},
  issn      = {0894-3230},
  doi       = {10.1002/poc.1882},
  pages     = {83 -- 90},
  year      = {2012},
  abstract  = {4,4-Dimethyl-1-(trifluoromethylsulfonyl)-1,4-azasilinane 1 and 2,2,6,6-tetramethyl-4-(trifluoromethylsulfonyl)-1,4,2,6-oxazadisilinane 2 were studied by variable temperature dynamic 1H, 13C, 19F NMR spectroscopy and theoretical calculations at the DFT (density functional theory) and MP2 (Moller-Plesset 2) levels of theory. Both kinetic (barriers to ring inversion) and thermodynamic data (frozen conformational equilibria) could be obtained for the two compounds. The computations revealed two minima on the potential energy surface for molecules 1 and 2 corresponding to the rotamers with the CF3SO2 group directed inward and outward the ring, the latter being 0.20.4 kcal/mol (for 1) and 1.1 kcal/mol (for 2) more stable than the former. The vibrational calculations at the DFT and MP2 levels of theory give the values of the free energy difference Delta G degrees for the 'inward' reversible arrow 'outward' equilibrium consistent with those determined from the experimentally measured ratio of the rotamers. The structure of crystalline compound 2 was ascertained by X-ray diffraction analysis.},
  language  = {en}
}
@article{KleinpeterShainyanSuslova2011,
  author    = {Kleinpeter, Erich and Shainyan, Bagrat A. and Suslova, Elena N.},
  title     = {Conformational analysis of 4,4-dimethyl-4-silathiane and its S-oxides},
  year      = {2011},
  language  = {en}
}
@article{KleinpeterShainyanSuslova2011,
  author    = {Kleinpeter, Erich and Shainyan, Bagrat A. and Suslova, Elena N.},
  title     = {Conformational analysis of N-phenyl- and N-trifyl-4,4-dimethyl-4-silathiane 1-sulfimides},
  issn      = {0894-3230},
  year      = {2011},
  language  = {en}
}
@article{ShainyanSuslovaKleinpeter2011,
  author    = {Shainyan, Bagrat A. and Suslova, Elena N. and Kleinpeter, Erich},
  title     = {Conformational analysis of N-phenyl- and N-trifyl-4,4-dimethyl-4-silathiane 1-sulfimides},
  series = {Journal of physical organic chemistry},
  volume    = {24},
  journal   = {Journal of physical organic chemistry},
  number    = {8},
  publisher = {Wiley-Blackwell},
  address   = {Malden},
  issn      = {0894-3230},
  doi       = {10.1002/poc.1811},
  pages     = {698 -- 704},
  year      = {2011},
  abstract  = {N-Substituted 4,4-dimethyl-4-silathiane 1-sulfimides Me2Si(sic)S=NSO2R [R- Ph (1), CF3 (2)] were studied experimentally by variable temperature dynamic NMR spectroscopy. Low temperature 13 C NMR spectra of the two compounds revealed the frozen ring inversion process and approximately equal content of the axial and equatorial conformers. Calculations of the 4-silathiane derivatives 1, 2 and the model compound [R Me (3)] as well as their carbon analogs, the similarly N-substituted (sic)S=NSO2R thiane 1-sulfimides [R = Ph (4), CF3 (5), Me (6)] at the DFT/B3LYP/6-311G(d, p) level in the gas phase and in chloroform solution using the PCM model at the same level of theory showed a strong dependence of the relative stability of the conformer on the solvent. The electronegative trifluoromethyl group increases the relative stability of the axial conformer.},
  language  = {en}
}
@article{ShainyanSuslovaSchilde2008,
  author    = {Shainyan, Bagrat A. and Suslova, Elena N. and Schilde, Uwe},
  title     = {Crystal structures and theoretical calculations of trans -2,4,4-trimethyl-4-silathiane 1-oxide and 4,4-dimethyl- 4-silathiane 1,1-dioxide},
  issn      = {1040-0400},
  year      = {2008},
  abstract  = {The crystal and molecular structures of trans-2,4,4-trimethyl-4-silathiane 1-oxide 1 and 4,4-dimethyl-4- silathiane 1,1-dioxide 2 were determined by single crystal X-ray diffraction. Both compounds have the chair conformation with the 2-Me and the S=O group in compound 1 occupying the equatorial positions. The DFT (B3LYP/6-311G(d,p)) and MP2 (MP2/6-311G(d,p)) theoretical calculations nicely reproduce the X-ray experimental geometry. The obtained results are discussed in connection with the electronic and structural properties of the compounds.},
  language  = {en}
}
@article{ShainyanSuslovaTranDinhPhienetal.2018,
  author    = {Shainyan, Bagrat A. and Suslova, Elena N. and Tran Dinh Phien, and Shlykov, Sergey A. and Kleinpeter, Erich},
  title     = {Synthesis, conformational preferences in gas and solution, and molecular gear rotation in 1-(dimethylamino)-1-phenyl-1-silacyclohexane by gas phase electron diffraction (GED), LT NMR and theoretical calculations},
  series = {Tetrahedron},
  volume    = {74},
  journal   = {Tetrahedron},
  number    = {32},
  publisher = {Elsevier},
  address   = {Oxford},
  issn      = {0040-4020},
  doi       = {10.1016/j.tet.2018.06.023},
  pages     = {4299 -- 4307},
  year      = {2018},
  abstract  = {1-(Dimethylamino)-1-phenyl-1-silacyclohexane 1, was synthesized, and its molecular structure and conformational properties studied by gas-phase electron diffraction (GED), low temperature C-13 NMR spectroscopy and quantum-chemical calculations. The predominance of the 1-Ph-ax conformer (1-Ph-eq:1-Ph-ax ratio of 20:80\%, Delta G degrees (317 K) = -0.87 kcal/mol) in the gas phase is close to the theoretically estimated conformational equilibrium. In solution, low temperature NMR spectroscopy showed analyzable decoalescence of C-ipso and C(1,5) carbon signals in C-13 NMR spectra at 103 K. Opposite to the gas state in the freon solution employed (CD2Cl2/CHFCl2/CHFCl2 = 1:1:3), which is still liquid at 100 K, the 1-Ph-eq conformer was found to be the preferred one [(1-Ph-eq: 1-Ph-ax = 77\%: 23\%, K = 77/23 = 2.8; -Delta G degrees = -RT In K (at 103 K) = 0.44 +/- 0.1 kcal/mol]. When comparing 1 with 1-phenyl-1-(X)silacylohexanes (X = H, Me, OMe, F, Cl), studied so far, the trend of predominance of the Ph-ax conformer in the gas phase and of the Ph-eq conformer in solution is confirmed.},
  language  = {en}
}