An investigations on the molecular structure, FT-IR, FT-Raman and NMR spectra of 1-(p-tolylsulfonyl) pyrrole by theoretical and experimental approach

• Published in: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Vol. 146; pp. 88 - 96
• Main Authors: Erdogdu, Y., Saglam, S., Gulluoglu, M.T.
• Format: Journal Article
• Language: English
• Published: England Elsevier B.V 05-07-2015
• Subjects: 1-(p-Tolylsulfonyl) pyrrole; B3LYP; Infrared; Magnetic Resonance Spectroscopy; Models, Chemical; Molecular Structure; Pyrroles - chemistry; Raman and NMR spectra; Spectroscopy, Fourier Transform Infrared; Spectrum Analysis, Raman; B3LYP; Raman and NMR spectra; 1-(p-Tolylsulfonyl) pyrrole; Infrared
• ISSN: 1386-1425; 1873-3557
• DOI: 10.1016/j.saa.2015.03.031

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•FT-IR, FT-Raman and FT-NMR spectra of 1-(p-tolylsulfonyl) pyrrole molecule are recorded and analyzed.•Theoretical approach to spectra based on DFT (B3LYP) method with 6-311 G(d,p), cc-pVDZ, cc-pVTZ and cc-pVQZ basis sets.•The observed and calculated FT-IR, FT-Raman, 13C NMR chemical shifts are in close agreement.•All calculations are calculated theoretically using Gaussian 09 and Spartan 10 software.
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 4000–400cm−1 and 3500–50cm−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.