title: FT-IR, FT-Raman and quantum chemical calculations of (E)-N-carbamimidoyl-4-((3,4-dimethoxybenzylidene) amino) benzenesulfonamide.
abstract: FT-IR and FT-Raman spectra of (E)-N-carbamimidoyl-4-((3,4-dimethoxybenzylidene) amino) benzenesulfonamide were recorded and analyzed. The vibrational wavenumbers were computed using HF/6-31G*, B3PW91/6-31G* and B3LYP/6-31G* basis. The data obtained from vibrational wavenumber calculations are used to assign vibrational bands obtained experimentally. The results indicate that the B3LYP method is able to provide satisfactory results for predicting vibrational frequencies and structural parameters. The calculated first hyperpolarizability is comparable with the 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.
authors: Department of Chemistry, TKM College of Arts and Science, Kollam, Kerala, India.
authors: Asha
authors: A
authors: Chandran
authors: Hema Tresa
authors: HT
authors: Varghese
authors: C Yohannan
authors: CY
authors: Panicker
authors: T K
authors: TK
authors: Manojkumar
authors: Christian
authors: C
authors: Van Alsenoy
authors: G
authors: G
authors: Rajendran
mesh_terms: D001597:Benzylidene Compounds / Q000737:chemistry*; D008968:Molecular Conformation; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013449:Sulfonamides / Q000737:chemistry*; D013816:Thermodynamics; D054159:Torsion, Mechanical; D014732:Vibration; D000096926:Benzenesulfonamides
chemical_list: D001597:Benzylidene Compounds; D013449:Sulfonamides; D000096926:Benzenesulfonamides; C569875:(E)-N-carbamimidoyl-4-((3,4-dimethoxybenzylidene)amino)benzenesulfonamide