caa a22 4500 469072229 CHVBK 20180323132924.0 cr unu---uuuuu 170328e19920601xx s 000 0 eng 10.1007/BF00678411 doi (NATIONALLICENCE)springer-10.1007/BF00678411 Contributions to the chemistry of silicon-sulfur compounds. Part 58 [Elektronische Daten] On the structure of spiro-bis(ethylendithia)silane—The torsional manifestation of the anomeric effect of sulfur bonded with silicon [A. Herman, Z. Pawelec, W. Wojnowski, H. von Schnering] The deviation from tetrahedral configuration at the silicon atom has been studied by modified EHT calculations. The geometry and energy of spiranes M(S2C2H4)2, M=C, Si were optimized with bond lengths constrained at experimental values starting from experimental or assumed geometry. Additionally Si(SR)4, R=H, CH3 as model compounds, have been studied with EHT. Full geometry optimizations with MM2 were also carried out for spiranes M(E2C2R4)2 and M(E2C2H2)2, M=C, Si, Ge, E = O, S, Se and R=H, CH3. The performed MM2 calculations gave no evidence for significant deviation from the ideal spiro configuration. The EHT calculations, on the other hand, show that D2 conformers of Si(S2C2H4)2 and Si(SR)4 are the most stable in somewhat distorted conformation because of the operation of an anomeric effect. The anomeric interactions in S4 conformers do not cause those spiro angle deviations. The energy differences between D2 and S4 conformers are small. The existence of S4 conformers has been predicted in vapor phase by comparison of the observed and calculated splittings of lone pair ionization potentials. Plenum Publishing Corporation, 1992 Herman A. Department of Chemistry, Technical University of Gdańsk, 80-952, Gdańsk, Poland aut Pawelec Z. Department of Chemistry, Technical University of Gdańsk, 80-952, Gdańsk, Poland aut Wojnowski W. Department of Chemistry, Technical University of Gdańsk, 80-952, Gdańsk, Poland aut von Schnering H. Max-Planck-Institut für Festkörperforschung, Heisenbergstraße 1, D-7000, Stuttgart 80, Germany aut Structural Chemistry Kluwer Academic Publishers 3/3(1992-06-01), 155-161 1040-0400 3:3<155 1992 3 11224 https://doi.org/10.1007/BF00678411 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF00678411 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Herman A. Department of Chemistry, Technical University of Gdańsk, 80-952, Gdańsk, Poland aut NATIONALLICENCE 700 1- Pawelec Z. Department of Chemistry, Technical University of Gdańsk, 80-952, Gdańsk, Poland aut NATIONALLICENCE 700 1- Wojnowski W. Department of Chemistry, Technical University of Gdańsk, 80-952, Gdańsk, Poland aut NATIONALLICENCE 700 1- von Schnering H. Max-Planck-Institut für Festkörperforschung, Heisenbergstraße 1, D-7000, Stuttgart 80, Germany aut NATIONALLICENCE 773 0- Structural Chemistry Kluwer Academic Publishers 3/3(1992-06-01), 155-161 1040-0400 3:3<155 1992 3 11224 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer