Density Functional Theoretical Studies of the Perfluoroalcohols C4F9OH and C6F5OH
A. Lashgari, S. Ghammamy, S. M. Naikzad and N. A. Qaitmas
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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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