title: FT-IR, FT-Raman spectroscopy and computational study of (E)-4-((anthracen-9-ylmethylene)amino)-N-carbamimidoylbenzene sulfonamide.
abstract: The infrared and Raman spectra of (E)-4-((anthracen-9-ylmethylene)amino)-N-carbamimidoylbenzene sulfonamide have been recorded and analysed. Geometry and harmonic vibrational wavenumbers were calculated theoretically using Gaussian03 set of quantum chemistry codes. The data obtained from vibrational wavenumber calculations are used to assign vibrational bands found in infrared and Raman spectra of the studied molecule. The red-shift of the NH stretching band in the infrared spectrum from the computed wavenumber indicates the weakening of the NH bond. The NH stretching band has split into a doublet in the IR spectrum owing to the Davydov coupling between neighbouring units. The geometrical parameters of the title compound are in agreement with the reported similar derivatives. The calculated first hyperpolarizability is comparable with the reported value of similar structures and may be an attractive object for further studies on non-linear optics. The important thermodynamical parameters are also reported.
authors.affiliation: Department of Chemistry, TKM College of Arts and Science, Kollam, Kerala, India; Department of Chemistry, SN College, Kollam, Kerala, India.
authors.forename: Asha
authors.initials: A
authors.lastname: Chandran
authors.forename: Y Shyma
authors.initials: YS
authors.lastname: Mary
authors.forename: Hema Tresa
authors.initials: HT
authors.lastname: Varghese
authors.forename: C Yohannan
authors.initials: CY
authors.lastname: Panicker
authors.forename: Pavel
authors.initials: P
authors.lastname: Pazdera
authors.forename: G
authors.initials: G
authors.lastname: Rajendran
mesh_terms: D000873:Anthracenes / Q000737:chemistry*; D003198:Computer Simulation; D008958:Models, Molecular; D015394:Molecular Structure; D013055:Spectrophotometry, Infrared; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013449:Sulfonamides / Q000737:chemistry*
chemical_list: C568104:(E)-4-((anthracen-9-ylmethylene)amino)-N-carbamimidoylbenzene sulfonamide; D000873:Anthracenes; D013449:Sulfonamides