The electronic structure of polyfluorinated carbonyl compounds and correlation with ir spectra and reactivity

Calculations of electronic structure, force constants and anharmonicity constants of the C-O valence vibration for a number of fluorinated ketones and ethers have been performed by the CNDO/SW and CNDO/2 methods. The change of association constants for these molecules with phenol is qualitatively explained. Anomalies in the IR spectra are studied, the role of direct fluorine - oxygen interactions is considered. The inductive constants for H(CF₂)₂, and C1(CF₂)₂, are calculated.