VIBRATIONAL-SPECTRA AND QUANTUM-CHEMICAL CALCULATIONS OF SOME POLYFLUOROETHERS

Vibrational spectroscopy and Density Functional Theory (DFT) quantum c hemical calculations, have been used to investigate structure and chem ical properties of some fluorinated ethers. A good agreement between e xperimental and theoretical results has been obtained. Interesting con formational behaviour has been observed and interpreted for C-H bonds in difluoromethyl end groups. These effects help in understanding the chemical behaviour of these compounds, since C-H equilibrium bond leng th and bond dissociation energy (BDE) can be correlated with vibration al properties. (C) 1998 Elsevier Science S.A. All rights reserved.