title: Normal coordinate analysis and vibrational spectroscopy (FT-IR and FT-Raman) studies of 5-methyl-N-[4-(trifluoromethyl) phenyl]-isoxazole-4-carboxamide using density functional method.
abstract: Vibrational spectral analysis of 5-methyl-N-[4-(trifluoromethyl) phenyl]-isoxazole-4-carboxamide is (5MN4TPI4C) molecule was carried out using FT-IR and FT-Raman spectroscopic techniques. The equilibrium geometry, harmonic vibrational wavenumbers, various bonding features have been computed using density functional B3LYP method with 6-311G(d,p) as basis set. The assignments of the vibrational spectra have been carried out with the aid of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMFFM). Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The non-linear optical (NLO) behavior of 5MN4TPI4C has been studied by determination of the electric dipole moment (μ) and hyperpolarizability (β) by using B3LYP/6-311G(d,p) method. The molecular orbital compositions and their contributions to the chemical bonding are studied by Total density of energy states (TDOS), sum of α and β electron (αβDOS) density of states. Thermodynamic properties (heat capacity, entropy and enthalpy) of the title compound at different temperatures are calculated.
authors.affiliation: Research and Development Centre, Bharathiar University, Coimbatore 641 046, India.
authors.forename: R
authors.initials: R
authors.lastname: Shahidha
authors.affiliation: Department of Physics, Sri Venkateswara College of Engineering, Sriperumbudur 602 105, India. Electronic address: muthu@svce.ac.in.
authors.forename: S
authors.initials: S
authors.lastname: Muthu
authors.affiliation: Department of Physics, Kanchi Pallavan Engineering College, Kanchipuram 631 502, Tamil Nadu, India.
authors.forename: E
authors.initials: E
authors.lastname: Elamurugu Porchelvi
authors.affiliation: Department of Physics, MGGA College, Mahe, India.
authors.forename: M
authors.initials: M
authors.lastname: Govindarajan
mesh_terms: D000814:Aniline Compounds / Q000737:chemistry*; D004583:Electrons; D007555:Isoxazoles / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D017711:Nonlinear Dynamics; D055620:Optical Phenomena; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D055672:Static Electricity; D013816:Thermodynamics; D014732:Vibration
chemical_list: C000595701:5-methyl-N-(4-(trifluoromethyl)phenyl)-isoxazole-4-carboxamide; D000814:Aniline Compounds; D007555:Isoxazoles
keywords: DFT; FTIR and FT-Raman spectra; NBO; NCA