title: Conformational stability, spectroscopic (FT-IR & FT-Raman), HOMO-LUMO, NBO and thermodynamic function of 4-(trifloromethoxy) phenol.
abstract: FT-IR and FT-Raman spectra of 4-(trifloromethoxy) phenol (4TFMP) have been recorded in the regions 4000-400 cm(-1) and 3500-100 cm(-1), respectively. The total energy calculations of 4TFMP were tried for the possible conformers. The molecular structure, geometry optimization, vibrational frequencies were obtained by the DFT level of theory (B3LYP) with the standard basis sets 6-31+G(d) and 6-311++G(d,p). The harmonic frequencies were calculated and the scaled values were compared with experimental FT-IR and FT-Raman spectra. The observed and the calculated frequencies are found to be in good agreement. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The chemical parameters were calculated from the HOMO and LUMO values. Molecular electrostatic potential (MEP) were calculated and analyzed. The thermodynamic functions (heat capacity, entropy, enthalpy) from spectroscopic data by statistical methods were obtained for the range of temperature 100-1000 K.
authors.affiliation: Research Department of Physics, AA Government Arts College, Musiri, Tiruchirappalli 621211, India. Electronic address: brsbala@rediffmail.com.
authors.forename: V
authors.initials: V
authors.lastname: Balachandran
authors.affiliation: Department of Physics, Government Arts College, Tiruchirappalli 620022, India.
authors.forename: M
authors.initials: M
authors.lastname: Murugan
authors.affiliation: Department of Physics, Sri Saradha College for Women, Perambalur 621212, India.
authors.forename: V
authors.initials: V
authors.lastname: Karpagam
authors.affiliation: Research Department of Physics, Srimad Andavan Arts and Science College, Tiruchirappalli 620005, India.
authors.forename: M
authors.initials: M
authors.lastname: Karnan
authors.affiliation: Department of Physics, M.I.E.T. Engineering College, Tiruchirappalli 620007, India.
authors.forename: G
authors.initials: G
authors.lastname: Ilango
mesh_terms: D002244:Carbon / Q000737:chemistry; D006859:Hydrogen / Q000737:chemistry; D007834:Lasers; D008968:Molecular Conformation; D016011:Normal Distribution; D010100:Oxygen / Q000737:chemistry; D010636:Phenols / Q000737:chemistry*; D012542:Scattering, Radiation; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D055672:Static Electricity; D013816:Thermodynamics; D014732:Vibration
chemical_list: D010636:Phenols; D002244:Carbon; D006859:Hydrogen; D010100:Oxygen
keywords: 4-(Trifluromethoxy) phenol; FT-IR spectra; FT-Raman spectra; First order hyperpolarizability; Molecular electrostatic potential; Thermodynamic functions