Title
FT-IR and computational study of (E)-N-carbamimidoyl-4-((2-formylbenzylidene)amino)benzene sulfonamide FT-IR and computational study of (E)-N-carbamimidoyl-4-((2-formylbenzylidene)amino)benzene sulfonamide
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
Amsterdam ,
Subject
Physics
Chemistry
Source (journal)
Journal of molecular structure. - Amsterdam
Volume/pages
1001(2011) :1/3 , p. 29-35
ISSN
0022-2860
ISI
000294393900005
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
The infrared spectrum of (E)-N-carbamimidoyl-4-((2-formylbenzylidene)amino)benzene sulfonamide has been recorded and analysed. Geometry and harmonic vibrational wavenumbers were calculated theoretically using Gaussian 03 set of quantum chemistry codes. Calculations were performed at the HartreeFock and DFT levels of theory using the standard 6-31G∗ basis. The calculated wavenumbers (B3LYP) agree well with the observed wavenumbers. The data obtained from vibrational wavenumber calculations are used to assign vibrational bands found in infrared spectrum 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 neighboring units. The geometrical parameters of the title compound are in agreement with the reported similar derivatives. Calculated infrared intensities and the first hyperpolarizability are reported. 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.
E-info
https://repository.uantwerpen.be/docman/iruaauth/833fe8/8c1e87cedc5.pdf
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