X-ray spectral and quantum chemical analyses of the electronic structure of poly(monofluorocarbon)

The electronic structure of poly(monofluorocarbon) has been studied by X-ray spectral and quantum chemical methods. Calculations were performed in terms of the MNDO method, with the fluorographite layer modeled by clusters of different sizes. The high-resolution CK_a and FK_a spectra have been obtained; the calculated spectra are consistent with the experimental ones. It has been shown that carbon and fluorine are bonded mainly through the σ bonds. The p orbitals of fluorine atoms that are perpendicular to the C-F bond are not involved in the chemical bond, while the transitions from the molecular orbitals consisting of these p orbitals are responsible for the main maximum in the FK_a spectrum. Deceased. Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences. Translated fromZhurnal Strukturnoi Khimii, Vol. 36, No. 4, pp. 630–635, July–August, 1995. Translated by I. Izvekova