title: An investigations on the molecular structure, FT-IR, FT-Raman and NMR spectra of 1-(p-tolylsulfonyl) pyrrole by theoretical and experimental approach.
abstract: Fourier-Transform-Infrared, Fourier-Transform-Raman and Nuclear Magnetic Rezonans spectra of 1-(p-tolylsulfonyl) pyrrole molecule have been recorded. In the powder form, vibrational spectra of 1-(p-tolylsulfonyl) pyrrol molecule were investigated in the region 4000-400 cm(-1) and 3500-50 cm(-1), respectively. The conformational analysis, geometrical structure, molecular electrostatic potential map, HOMO-LUMO and vibrational spectroscopic properties of the isolated 1-(p-tolylsulfonyl) pyrrole molecule have also been carried out at the Molecular Mechanic and Density Functional Theory approaches. Density Functional Theory results have been associated with Scaled Quantum Mechanics Force Field for fitting between the theoretical and the experimental frequencies.
authors: Department of Physics, Ahi Evran University, 40040 Kirsehir, Turkey. Electronic address: yusuferdogdu@gmail.com.
authors: Y
authors: Y
authors: Erdogdu
authors: Department of Physics, Gazi University, 06100 Ankara, Turkey.
authors: S
authors: S
authors: Saglam
authors: Department of Physics, Ahi Evran University, 40040 Kirsehir, Turkey.
authors: M T
authors: MT
authors: Gulluoglu
mesh_terms: D009682:Magnetic Resonance Spectroscopy; D008956:Models, Chemical; D015394:Molecular Structure; D011758:Pyrroles / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
chemical_list: D011758:Pyrroles
keywords: 1-(p-Tolylsulfonyl) pyrrole; B3LYP; Infrared; Raman and NMR spectra