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 Phax,Phax conformer. The Phax,Phax: Phax,Pheq: Pheq,Pheq 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 1H and 13C NMR spectroscopy. However, only the presence of several conformers has been detected by means of 1H NMR spectroscopy at 113 K; determination of the Δν (Hz) and ΔG# (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 Tc < 113 K.
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