title: Vibrational spectroscopic and quantum chemical calculations of (E)-N-Carbamimidoyl-4-((naphthalen-1-yl-methylene)amino)benzene sulfonamide.
abstract: 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.
authors.affiliation: Department of Chemistry, TKM College of Arts and Science, Kollam, Kerala, India.
authors.forename: Asha
authors.initials: A
authors.lastname: Chandran
authors.forename: Hema Tresa
authors.initials: HT
authors.lastname: Varghese
authors.forename: Y Sheena
authors.initials: YS
authors.lastname: Mary
authors.forename: C Yohannan
authors.initials: CY
authors.lastname: Panicker
authors.forename: T K
authors.initials: TK
authors.lastname: Manojkumar
authors.forename: Christian
authors.initials: C
authors.lastname: Van Alsenoy
authors.forename: G
authors.initials: G
authors.lastname: Rajendran
mesh_terms: D000900:Anti-Bacterial Agents / Q000737:chemistry*; D008958:Models, Molecular; D009281:Naphthalenes / Q000737:chemistry*; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013449:Sulfonamides / Q000737:chemistry*
chemical_list: D000900:Anti-Bacterial Agents; D009281:Naphthalenes; D013449:Sulfonamides; C031721:naphthalene