Binary molecular complexes of silicon tetrafluoride with water, methanol, and dimethyl ether. Quantum-chemical study

The molecular Structures, the energies of complex formation, and the vibrational spectra of the binary molecular complexes of SiF4 With water, methanol, and dimethyl ether were calculated by the ab initio MP2 method with the basis sets up to 6-311 ++G(2d,2p). Ill the complexes, which have been detected previously by IR spectroscopy in low-temperature (12-15 K) inert matrices, the five-coordinate Si atom is in a distorted trigonal-bipyramidal environment, which is formed through the donor-acceptor interaction of the O atom with the Si atom and is additionally stabilized by the H...F hydrogen bonds.