Vibrational spectroscopic and quantum chemical calculations of (E)-N-Carbamimidoyl-4-((naphthalen-1-yl-methylene)amino)benzene sulfonamide

FT-IR and FT-Raman spectra of (E)-N-Carbamimidoyl-4-((naphthalen-1-yl-methylene)amino)benzene sulfonamide were recorded and analyzed. The vibrational wavenumbers were computing at various levels of theory. The data obtained from theoretical calculations are used to assign vibrational bands obtained experimentally. The results indicate that B3LYP method is able to provide satisfactory results for predicting vibrational frequencies and structural parameters. The calculated first hyperpolarizability is comparable with reported values of similar derivatives and is an attractive object for future studies of non-linear optics. The geometrical parameters of the title compound are in agreement with that of similar derivatives.

The Fourier transform infrared and Fourier transform Raman spectra of (E)-N-Carbamimidoyl-4-((naphthalen-1-yl-methylene)amino)benzene sulfonamide have been recorded and analyzed. Geometry and harmonic vibrational wavenumbers were calculated theoretically using Gaussian03 set of quantum chemistry codes. Calculations were performed at the HF and DFT (B3PW91, B3LYP) levels of theory. The calculated wavenumbers (B3LYP) agree well with the observed wavenumbers. Potential energy distribution is done using GAR2PED program. The geometrical parameters of the title compound are in agreement with that of reported similar derivatives. The calculated first hyperpolarizability is comparable with the reported value of similar derivative and may be an attractive object for further studies of non linear optics. Potential energy surface scan studies have been carried out to understand the stability of planar and non planar structures of the molecule.Figure optionsDownload as PowerPoint slideHighlights
► FT-IR and FT-Raman spectra of the title compound were recorded and analyzed.
► The wavenumbers are calculated theoretically using Gaussian03 software.
► The title compound is an attractive object for further studies on non-linear optics.
► The wavenumbers are assigned using PED analysis.