title: Determination of geometrical, spectroscopic, thermal and nonlinear optical parameters of (+)-Varitriol by DFT/ab initio calculations.
abstract: Theoretical studies have been carried out on (+)-Varitriol using both the B3LYP/6-311+G and HF/6-311+G methods. The vibrational spectra of the title molecule have been recorded in solid state with FT-IR and Micro-Raman spectrometry. The calculated geometrical parameters of the title molecule, like bond length, bond angle and dihedral angles have been compared with the experimental data. The spectral frequencies have been calculated theoretically using both the above mentioned methods and are compared with the observed spectra. The complete vibrational assignments of wavenumbers have been made on the basis of potential energy distribution (PED). From this analysis, it is seen that the vibrational frequencies obtained from B3LYP method are in good agreement with the experiment, when compared to HF method. Nonlinear optical properties like dipole moment, hyperpolarizabilities and thermal properties like rotational constants, zero point vibrational energies are calculated. The effect of temperature on various thermodynamic properties have been calculated and reported.
authors.affiliation: Department of Physics, University College of Science, Osmania University, Hyderabad 500 007, Andhra Pradesh, India.
authors.forename: V
authors.initials: V
authors.lastname: Vasantha Kumar
authors.forename: M
authors.initials: M
authors.lastname: Nagabhushanam
authors.forename: J
authors.initials: J
authors.lastname: Laxmikanth Rao
mesh_terms: D001592:Benzyl Alcohols / Q000737:chemistry*; D032842:Emericella / Q000737:chemistry*; D005663:Furans / Q000737:chemistry*; D008958:Models, Molecular; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013816:Thermodynamics
chemical_list: D001592:Benzyl Alcohols; D005663:Furans; C456047:varitriol
keywords: (+)-Varitriol; DFT calculations; FT-IR spectra; Hyperpolarizability; Micro-Raman spectra; Thermodynamic properties