@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}
}
@article{SzatmariBelasriHeydenreichetal.2019,
  author    = {Szatmari, Istvan and Belasri, Khadija and Heydenreich, Matthias and Koch, Andreas and Kleinpeter, Erich and Fulop, Ferenc},
  title     = {Ortho-Quinone methide driven synthesis of new O,N- or N,N-Heterocycles},
  series = {ChemistryOpen : including thesis treasury},
  volume    = {8},
  journal   = {ChemistryOpen : including thesis treasury},
  number    = {7},
  publisher = {Wiley-VCH},
  address   = {Weinheim},
  issn      = {2191-1363},
  doi       = {10.1002/open.201900150},
  pages     = {961 -- 971},
  year      = {2019},
  abstract  = {To synthesize functionalized Mannich bases that can serve two different types of ortho-quinone methide (o-QM) intermediates, 2-naphthol and 6-hydroxyquinoline were reacted with salicylic aldehyde in the presence of morpholine. The Mannich bases that can form o-QM and aza-o-QM were also synthesized by mixing 2-naphthol, 2-nitrobenzaldehyde, and morpholine followed by reduction of the nitro group. The highly functionalized aminonaphthol derivatives were then tested in [4+2] cycloaddition with different cyclic imines. The reaction proved to be both regio- and diastereoselective. In all cases, only one reaction product was obtained. Detailed structural analyses of the new polyheterocycles as well as conformational studies including DFT modelling were performed. The relative stability of o-QMs/aza-o-QM were also calculated, and the regioselectivity of the reactions could be explained only when the cycloaddition started from aminodiol 4. It was summarized that starting from diaminonaphthol 25, the regioselectivity of the reaction is driven by the higher nucleophilicity of the amino group compared with the hydroxy group. 12H-benzo[a]xanthen-12-one (11), formed via o-QM formation, was isolated as a side product. The proton NMR spectrum of 11 proved to be very unique from NMR point of view. The reason for the extreme low-field position of proton H-1 could be accounted for by theoretical calculation of structure and spatial magnetic properties of the compound in combination of ring current effects of the aromatic moieties and steric compression within the heavily hindered H(1)-C(1)-C(12b)-C(12a)-C(12)=O structural fragment.},
  language  = {en}
}