title: Molecular structure, vibrational spectral assignments, HOMO-LUMO, MESP, Mulliken analysis and thermodynamic properties of 2,6-xylenol and 2,5-dimethyl cyclohexanol based on DFT calculation.
abstract: The FT-IR and FT-Raman spectra of 2,6-xylenol and 2,5-dimethyl cyclohexanol are recorded in the region 4000-400 cm(-1) and 3500-50 cm(-1) respectively. The spectral data obtained are assigned to different normal modes by using of comparison with the theoretical values obtained by applying density functional theory (DFT/B3LYP) method with 6-31+G and 6-31++G basis set. The total energy distribution contributions of vibrations modes are distinguished through scaling factors. The calculated HOMO and LUMO energies shows that the charge transfers occur within the molecules. The harmonic frequencies obtained from these two methods are compared. The Mulliken, molecular electrostatic potentials analysis are calculated theoretically.
authors.affiliation: Department of Physics, Government Arts College, Tiruchirappalli 620022, India. Electronic address: jjmarivu@yahoo.co.in.
authors.forename: M
authors.initials: M
authors.lastname: Arivazhagan
authors.affiliation: PG & Research Department of Physics, Periyar EVR College, Tiruchirappalli 620023, India.
authors.forename: J
authors.initials: J
authors.lastname: Senthil kumar
mesh_terms: D003511:Cyclohexanols / Q000737:chemistry*; D008956:Models, Chemical; D015394:Molecular Structure; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D055672:Static Electricity; D013816:Thermodynamics; D014992:Xylenes / Q000737:chemistry*
chemical_list: D003511:Cyclohexanols; D014992:Xylenes; C036531:2,6-xylenol
keywords: 2,5-Dimethyl cyclohexanol; 2,6-Xylenol; DFT calculations; MESP