The theoretical research of the medium effect on the vibrational spectrum and the energy of intramolecular coordination O → Si in (benzoyloxymethyl)TRIFLUOROSILANE (cas 13465-71-9) molecule

Add time:08/08/2019    Source:sciencedirect.com

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.

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