Density Functional Theoretical Studies of the Perfluoroalcohols C4F9OH and C6F5OHA. Lashgari, S. Ghammamy, S. M. Naikzad and N. A. Qaitmas
View Abstract and References
ABSTRACTHalo 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.View Full Article
Key words: Halo organic compounds; electronic structure; calculations; vibrational analysis; Raman analysis; natural bond orbitals
REFERENCESGhammamy, S., Anvarnia, Z., Jafari, M., Mehrani, K., Tavakol, H., Javanshir, Z. and Rezaeibehbahani, G. (2009) Synthesis and characterization of two new halo complexes of iodine (C4H9)4N[I2Br]- and (C4H9)4N[I2Br]- and theoretical calculations of their structures. Main Group Chemistry, 8, 299–306.Becke, A.D. (1993) Density-functional thermochemistry. III. The role of exact exchange, J. Chem. Phys., 98, 5648–5652.Armesto, X.L., M. Canle, L., García, M.V. and Santaballa, J.A. (1998) Aqueous chemistry of N-halo-compounds, Chem. Soc. Rev., 27, 453–460.Wrobel, J., Nelson, V., Sumiejski, J. and Kovacic, P. (1979) Chemistry of N-halo compounds. 31. Regiospecific synthesis of .alpha., .beta.-unsaturated azoxy compounds (diazene N-oxides), J. Org. Chem., 44 (14), 2345–2348.Ralph, G. (1992) Chemical hardness and the electronic chemical potential Inorganic, Chimica Acta, 198, 781–786.Fleming, I. (1976) Frontier Orbitals and Organic Chemical Reactions, Wiley, London.Zhang, W. and Curran, D.P. (2006) Synthetic application of fluorous, Tetrahedron, 62, 11837–11865.Smith, M.C., Ciao, Y., Wang, H. and George, S.C. Coucouvanis, D., Koutmos, M., Sturhahn, W., Alp, E.A., Zhao, J., and Kramer, S.P. (2005) Normal-mode analysis of FeCl4- and Fe2S2Cl42- via vibrational mossbauer, resonance Raman, and FT-IR spectroscopies, Inorg. Chem., 44, 5562–5570.Frisch, M.J. and Trucks, G.W. (1998) Gaussian 98 (Revision A. 3), Gaussian Inc. Pittsburgh, PA, USA.Ghammamy, S., Mehrani, K., Rostamzadehmansor, S. and Sahebalzamani, H. (2011) Density functional theory studies on the structure, vibrational spectra of three new tetrahalogenoferrate (III) complexes, Natural Science, 3, 683–688.Vrajmasu, V.V., Mu¨nck, E. and Bominaar, E.L. (2004) Theoretical analysis of the Jahn-Teller distortions in tetrathiolato iron (II) complexes, Inorg. Chem., 43, 4862–4866.Sudha, S., Sundaraganesan, N., Kurt, M. and Cinar, M. (2011) Karabacak, molecular structure, vibrational spectroscopic, first order hyperpolarizability and HOMO, LUMO studies of 2-aminobenzimidazole, Journal of Molecular Structure, 84, 184–195.