@article{PihlajaSinkkonenStajeretal.2011,
  author    = {Pihlaja, Kalevi and Sinkkonen, Jari and Stajer, Geza and Koch, Andreas and Kleinpeter, Erich},
  title     = {1-Oxo-1,3-dithiolanes - synthesis and stereochemistry},
  series = {Magnetic resonance in chemistry},
  volume    = {49},
  journal   = {Magnetic resonance in chemistry},
  number    = {7},
  publisher = {Wiley-Blackwell},
  address   = {Malden},
  issn      = {0749-1581},
  doi       = {10.1002/mrc.2764},
  pages     = {443 -- 449},
  year      = {2011},
  abstract  = {1-Oxo-1,3-dithiolane (4) and its cis- and trans-2-methyl (5,6), -4-methyl (7,8) and -5-methyl (9,10) derivatives were prepared by oxidizing the corresponding 1,3-dithiolanes (1-3) with NaIO(4) in water. The oxides were purified and their isomers separated using thin layer chromatography. The structural characterization was carried out with (1)H and (13)C NMR spectroscopy and molecular modelling. The sulfoxides 4-6 and 8-10 attain two S(1) type envelopes (sometimes slightly distorted) the S=O(ax) envelope greatly dominating. Cis-4-methyl-1-oxo-1,3-dithiolane is a special case exhibiting both two closely related S=O(ax) (30 and 27\%) as well as S=O(eq) (21 and 22\%) forms [S(1) and C(4) envelopes, respectively]. The relative energies of these conformations, the values of (1)H-(1)H coupling constants and (1)H and (13)C chemical shifts were estimated by computational methods and they support well the conclusions based on the experimental data.},
  language  = {en}
}
@article{KleinpeterPihlajaSinkkonenetal.2011,
  author    = {Kleinpeter, Erich and Pihlaja, Kalevi and Sinkkonen, Jari and St{\´a}jer, Gez{\´a} and Koch, Andreas},
  title     = {1-Oxo-1,3-dithiolanes{\`u}synthesis and stereochemistry},
  issn      = {0749-1581},
  year      = {2011},
  abstract  = {1-Oxo-1,3-dithiolane (4) and its cis- andtrans-2-methyl (5,6), -4-methyl (7,8) and -5-methyl (9,10) derivatives were prepared by oxidizing the corresponding 1,3-dithiolanes (1-3) with NaIO4 in water. The oxides were purified and their isomers separated using thin layer chromatography. The structural characterization was carried out with 1H and 13C NMR spectroscopy and molecular modelling. The sulfoxides 4-6 and 8-10 attain two S(1) type envelopes (sometimes slightly distorted) the S=Oax envelope greatly dominating. Cis-4-methyl-1-oxo-1,3-dithiolane is a special case exhibiting both two closely related S=Oax (30 and 27\%) as well as S=Oeq (21 and 22\%) forms [S(1) and C(4) envelopes, respectively]. The relative energies of these conformations, the values of 1H-1H coupling constants and 1H and 13C chemical shifts were estimated by computational methods and they support well the conclusions based on the experimental data.},
  language  = {en}
}
@article{KramerKleinpeter2011,
  author    = {Kramer, Markus and Kleinpeter, Erich},
  title     = {A conformational study of N-acetyl glucosamine derivatives utilizing residual dipolar couplings},
  series = {Journal of magnetic resonance},
  volume    = {212},
  journal   = {Journal of magnetic resonance},
  number    = {1},
  publisher = {Elsevier},
  address   = {San Diego},
  issn      = {1090-7807},
  doi       = {10.1016/j.jmr.2011.06.029},
  pages     = {174 -- 185},
  year      = {2011},
  abstract  = {The conformational analyses of six non-rigid N-acetyl glucosamine (NAG) derivatives employing residual dipolar couplings (RDCs) and NOEs together with molecular dynamics (MD) simulations are presented. Due to internal dynamics we had to consider different conformer ratios existing in solution. The good quality of the correlation between theoretically and experimentally obtained RDCs show the correctness of the calculated conformers even if the ratios derived from the MD simulations do not exactly meet the experimental data. If possible, the results were compared to former published data and commented.},
  language  = {en}
}
@article{KleinpeterKoch2011,
  author    = {Kleinpeter, Erich and Koch, Andreas},
  title     = {Chelatoaromaticity-existing: yes or no? An answer given by spatial magnetic properties (through space NMR shieldings-TSNMRS)},
  issn      = {1463-9076},
  year      = {2011},
  language  = {en}
}
@article{KleinpeterKoch2011,
  author    = {Kleinpeter, Erich and Koch, Andreas},
  title     = {Chelatoaromaticity-existing: yes or no? An answer given by spatial magnetic properties (through space NMR shieldings-TSNMRS)},
  series = {Physical chemistry, chemical physics : a journal of European Chemical Societies},
  volume    = {13},
  journal   = {Physical chemistry, chemical physics : a journal of European Chemical Societies},
  number    = {46},
  publisher = {Royal Society of Chemistry},
  address   = {Cambridge},
  issn      = {1463-9076},
  doi       = {10.1039/c1cp21942a},
  pages     = {20593 -- 20601},
  year      = {2011},
  abstract  = {The spatial magnetic properties (through space NMR shieldings-TSNMRS) of metal complexes (with ligands such as acetylacetone, 3-hydroxy-pyran(4) one) and "metallobenzenes" have been calculated by the GIAO perturbation method and visualized as Iso-Chemical-Shielding Surfaces (ICSS) of various sizes and directions. The TSNMRS values, thus obtained, can be successfully employed to quantify and visualize partial aromaticity of the metallocyclic ring by comparison with the spatial magnetic properties of the corresponding non-complexed ligands in comparable structural and electronic situations, and benzene, respectively. Because anisotropy/ring current effects in H-1 NMR spectra proved to be the molecular response property of TSNMRS, the results obtained concerning partial "chelatoaromaticity" are experimentally ensured.},
  language  = {en}
}
@article{KleinpeterKirpichenkoUshakovetal.2011,
  author    = {Kleinpeter, Erich and Kirpichenko, Svetlana V. and Ushakov, Igor A. and Shainyan, Bagrat A.},
  title     = {Conformational analysis of 3-methyl-3-silathiane and 3-fluoro-3-methyl-3-silathiane},
  issn      = {0894-3230},
  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 13C NMR spectroscopy and theoretical calculations. The conformer ratio at 103;K was measured to be about 5ax:5eq;=;15:85, 6ax:6eq;=;50:50 and 7ax:7eq;=;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 (eq;;;ax) kcal mol;1 (5), 4.6 (6), 5.1 (Meax;;;Meeq) and 5.4 (Meeq;;;Meax) kcal;mol;1 (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{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{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}
}