Publication details

FT-IR, FT-Raman spectroscopy and computational study of (E)-4-((anthracen-9-ylmethylene)amino)-N-carbamimidoylbenzene sulfonamide

Authors

CHANDRAN Asha MARY Y. Shyma VARGHESE Hema Tresa PANICKER C. Yohannan PAZDERA Pavel RAJENDRAN G.

Year of publication 2011
Type Article in Periodical
Magazine / Source Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
MU Faculty or unit

Faculty of Science

Citation
Field Physical chemistry and theoretical chemistry
Keywords Sulfonamide; FT-IR; FT-Raman; DFT calculations; Hyperpolarizability; QUANTUM-CHEMICAL CALCULATIONS; 2ND HARMONIC-GENERATION; AB-INITIO CALCULATIONS; SCHIFF-BASE LIGANDS; INFRARED-SPECTRA; COPPER(II) COMPLEXES; CRYSTAL-STRUCTURE; FORCE-FIELDS
Description 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 wavenuinber 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.

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