title: DFT electronic structure calculations, spectroscopic studies, and normal coordinate analysis of 2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl acetate.
abstract: The solid phase FTIR and FT-Raman spectra of 2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl acetate (25N2LCPA) have been recorded 450-4000cm(-1) and 100-4000cm(-1) respectively. The normal coordinate analysis was carried out to confirm the precision of the assignments. DFT calculations have been performed giving energies, optimized structures, harmonic vibrational frequencies and IR intensities. The structure of the molecule was optimized and the structural characteristics were determined by density functional theory (DFT) using B3LYP method with 6-31+G(d,p) basis set. The detailed interpretation of the vibrational spectra has been carried out with aid of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology. The Vibrational frequencies are calculated in the above method and are compared with experimental frequencies which yield good agreement between observed and calculated frequencies. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. In addition, Frontiers molecular orbital and molecular electrostatic potential were computed by using Density Functional Theory (DFT) B3LYP/6-31+G(d,p) basis set. The calculated HOMO and LUMO energies show that charge transfer occurs in the molecule.
authors.affiliation: Department of Physics, Sri Venkateswara College of Engg, Sriperumbudur 602105, Tamil Nadu, 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 631502, Tamil Nadu, India.
authors.forename: E
authors.initials: E
authors.lastname: Elamuruguporchelvi
authors.affiliation: Department of Chemistry, Christ University, Bangalore 560029, India.
authors.forename: Anitha
authors.initials: A
authors.lastname: Varghese
mesh_terms: D001549:Benzamides / Q000737:chemistry*; D004583:Electrons; 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; D013844:Thiazoles / Q000737:chemistry*; D014732:Vibration
chemical_list: D001549:Benzamides; D013844:Thiazoles
keywords: DFT; FTIR and FT-Raman spectra; HOMO–LUMO; NBO; NCA