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Journal of Structural Chemistry

2010 year, number 5

A STUDY OF THE electronic structure OF polyvinylsiloxane (СН2СНSiO1.5)n BY X-ray photoelectron spectroscopY and quantum chemical modeling in the DFT approximation

V. I. Vovna, I. S. Os'mushko, V. V. Korochentsev, N. P. Shapkin, M. V. Tutov
Keywords: polymers, siloxanes, XPS, DFT, electronic structure
Pages: 910-915

Abstract

The electronic structure of polyvinylsiloxane polymeric chains (Si2O3(CHCH2)2)n is studied by X-ray photoelectron spectroscopy and quantum chemistry in the DFT approximation. The binding energy of С and О 1s electrons occupying inequivalent positions in the polymer coincides within the experimental accuracy. The binding energies for С and О (284.9 eV and 532.4 eV) and for Si2p-electrons (102.7 eV) well agree with the values for related compounds. The experimental data for the binding energy are reproduced in HF and DFT calculations only with the extended 6-311**(d) basis set. The highest occupied levels of the polymer are π orbitals of vinyl groups.