title: DFT computations and spectroscopic analysis of p-bromoacetanilide.
abstract: This work presents the characterization of p-bromoacetanilide (PBA) by quantum chemical calculations and spectral techniques. The spectroscopic properties were investigated by FT-IR, FT-Raman and UV-Vis techniques. The structural and spectroscopic data of the molecule were obtained from B3LYP/6-311++ G(d,p) and MPW1PW91/6-311++G(d,p) basis set calculations. The theoretical wavenumbers were scaled and compared with experimental FT-IR and FT-Raman spectra. The complete assignments were performed on the basis of the normal co-ordinate analysis (NCA), experimental results and potential energy distribution (PED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method, interpreted in terms of fundamental modes. The stability of molecule has been analyzed by NBO/NLMO analysis. The molecular orbital contributions were studied by using the density of states. The electronic properties like UV-Vis spectral analysis and HOMO-LUMO energies were reported. The calculated HOMO and LUMO energies shows that charge transfer interactions taking place within the molecule. Mulliken population analysis on atomic charges, Statistical thermodynamic properties at various temperatures of the PBA is also calculated.
authors: Department of Physics, SCSVMV University, Enathur, Kanchipuram 631561, India; Department of Physics, Pallavan College of Engineering, Kanchipuram 631502, India. Electronic address: tgnanam74@yahoo.co.in.
authors: T
authors: T
authors: Gnanasambandan
authors: Dean, Research & Development, St. Peter Univerisity, Avadi, Chennai 600 054, India.
authors: S
authors: S
authors: Gunasekaran
authors: Department of Physics, L.N. Govt. Arts College, Ponneri 601204, India.
authors: S
authors: S
authors: Seshadri
mesh_terms: D000083:Acetanilides / Q000737:chemistry*; D006860:Hydrogen Bonding; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
chemical_list: D000083:Acetanilides; C056005:bromoacetanilide
keywords: B3LYP; MPW1PW91; NBO; NLMO; PBA