title: Scaled quantum chemical calculations and FTIR, FT-Raman spectral analysis of 3,4-diamino benzophenone.
abstract: The vibrational spectra of 3,4-diamino benzophenone (DABP) have been computed using B3LYP methodology and 6-31G* and 6-31G** basis sets. The solid phase FTIR and FT-Raman spectra were recorded in the region 4000-400 cm-1 and 3500-100 cm-1, respectively. A close agreement was achieved between the observed and calculated frequencies by employing normal coordinate calculations. The observed and simulated spectra were found to be well comparable.
authors.affiliation: Department of Physics, Periyar University, Salem 636011, India. vkrishna_kumar@yahoo.com
authors.forename: V
authors.initials: V
authors.lastname: Krishnakumar
authors.forename: S
authors.initials: S
authors.lastname: Muthunatesan
authors.forename: Gabor
authors.initials: G
authors.lastname: Keresztury
authors.forename: Tom
authors.initials: T
authors.lastname: Sundius
mesh_terms: D001577:Benzophenones / Q000737:chemistry*; D007659:Ketones / Q000032:analysis; D008956:Models, Chemical; D010655:Phenylenediamines; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
chemical_list: C512423:3,4-diaminobenzophenone; D001577:Benzophenones; D007659:Ketones; D010655:Phenylenediamines; C047723:benzophenone