Density Functional Theoretical Studies of the Perfluoroalcohols C4F9OH and C6F5OHA. Lashgari, S. Ghammamy, S. M. Naikzad and N. A. Qaitmas ABSTRACT
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.
Key words: Halo organic compounds; electronic structure; calculations; vibrational analysis; Raman analysis; natural bond orbitals
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