Ab initio Calculations of the Geometry,Electronic Structure,and Vibrational Spectrum of (Acetoxymethyl)triflouorosilane

The geometries and electronic structures of various conformers of (acetoxymetyl)trifluorosilane, CH₃C(O)OCH₂SiF₃, and also the frequencies and intensities of its vibration bands were studied by ab initio [RHF(6-31G*)] calculations. According to the experimental spectra and calculation results, the most stable is the conformation in which the donor-acceptor interaction = OSi is realized. Analysis of the geometry, atomic charges, and molecular orbital energies shows that this donor-acceptor bond is mainly due to interaction of the lone electron pairs of the carbonyl oxygen atom with the vacant * orbitals of the C-Si-F_a moiety.