Density Functional Theoretical Studies of the Perfluoroalcohols C4F9OH and C6F5OH

  • A. Lashgari
  • S. Ghammamy
  • S. M. Naikzad
  • N. A. Qaitmas
Keywords: Halo organic compounds; electronic structure; calculations; vibrational analysis; Raman analysis; natural bond orbitals


Halo organic compounds are widely used in industry. The geometries and frequencies of the stationary point with their minimum-energy paths of optimized perfloroalcohols C4F9OH and C6F5OH were calculated by using DFT (B3LYP) methods with 6-311G basis sets. The model structure and theoretical study on perfluoroalcohols which could be synthesized to provide X-ray structured crystals were also reported. Furthermore, calculated results were reported for molecular C4F9OH and C6F5OH.