The theoretical research of the medium effect on the vibrational spectrum and the energy of intramolecular coordination O → Si in (benzoyloxymethyl)trifluorosilane molecule

The characteristics of (benzoyloxymethyl)trifluorosilane C₆H₅C(O)OCH₂SiF₃ containing a five-membered heterocycle closed by intramolecular coordination O → Si bond (Ia) and its most stable acyclic isomer (Ib) have been calculated by HF, MP2(Full) non-empirical methods, and DFT(B3LYP) using 6-311G(d) and 6-311 + G(2d,p) basis sets. The (C₈H₁₈, C₆H₆, (C₄H₉)₂O, CHCl₃, (CH₂)₄O, CH₂Cl₂, CH₃CN) medium effect on the energy and structural characteristics, dipole moments, and vibrational spectra of Ia and Ib isomers was calculated by the DFT(B3LYP)/6-311 + G(2d,p) method in the Onsager SCRF model approximation. The DFT(B3LYP)/6-311 + G(2d,p) calculation reasonably reproduces the medium effect on coordination energy, geometry, dipole moments, and band frequencies in the vibrational spectrum of Ia.