title: The spectroscopic (FT-IR, FT-Raman, UV) and first order hyperpolarizability, HOMO and LUMO analysis of 3-aminobenzophenone by density functional method.
abstract: In this work, experimental and theoretical study on the molecular structure and the vibrational spectra of 3-aminobenzophenone (3-ABP) is presented. The vibrational frequencies of the title compound were obtained theoretically by DFT/B3LYP calculations employing the standard 6-311++G(d,p) basis set for optimized geometry and were compared with Fourier transform infrared spectrum (FTIR) in the region of 400-4000 cm(-1) and with Fourier Transform Raman spectrum in the region of 50-4000 cm(-1). Complete vibrational assignments, analysis and correlation of the fundamental modes for the title compound were carried out. The vibrational harmonic frequencies were scaled using scale factor, yielding a good agreement between the experimentally recorded and the theoretically calculated values.
authors.affiliation: Department of Physics, Afyon Kocatepe University, Afyonkarahisar, Turkey.
authors.forename: M
authors.initials: M
authors.lastname: Karabacak
authors.forename: M
authors.initials: M
authors.lastname: Kurt
authors.forename: M
authors.initials: M
authors.lastname: Cinar
authors.forename: S
authors.initials: S
authors.lastname: Ayyappan
authors.forename: S
authors.initials: S
authors.lastname: Sudha
authors.forename: N
authors.initials: N
authors.lastname: Sundaraganesan
mesh_terms: D001577:Benzophenones / Q000737:chemistry*; D008958:Models, Molecular; D011789:Quantum Theory; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D055672:Static Electricity
chemical_list: D001577:Benzophenones