Title
FT-IR, FT-Raman and computational study of (E)-N-carbamimidoyl-4-((4-methoxybenzylidene)amino)benzenesulfonamide FT-IR, FT-Raman and computational study of (E)-N-carbamimidoyl-4-((4-methoxybenzylidene)amino)benzenesulfonamide
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
Oxford ,
Subject
Chemistry
Source (journal)
Spectrochimica acta: part A: molecular and biomolecular spectroscopy. - Oxford
Volume/pages
92(2012) , p. 84-90
ISSN
1386-1425
ISI
000303305200013
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
The FT-IR and FT-Raman spectra of (E)-N-carbamimidoyl-4-((4-methoxybenzylidene)amino)benzenesulfonamide were recorded and analyzed. Geometry and harmonic vibrational wavenumbers were calculated theoretically using Gaussian 03 set of quantum chemistry codes. Calculations were performed at the Hartree-Fock (HF) and density functional theory (DFT) levels of theory. The calculated wavenumbers (B3LYP) agree well with the observed wavenumbers. Potential energy distribution is done using GAR2PED program. The red shift of the N-H stretching bands in the infrared spectrum from the computed wavenumber indicates the weakening of the N-H bond. The calculated first hyperpolarizability is comparable with the reported value of similar derivative and may be an attractive object for further studies of nonlinear optics. The variations in the CN bond lengths of the title molecule suggest an extended pi-electron delocalization over the sulfaguanidine moiety which is responsible for the nonlinearity of the molecule. The geometrical parameters of the title compound are in agreement with that of reported similar derivatives. (C) 2012 Elsevier B.V. All rights reserved.
E-info
https://repository.uantwerpen.be/docman/iruaauth/954c2f/f4c1654.pdf
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