Title
FT-IR, FT-Raman and DFT calculations of the salicylanilide derivate 4-chloro-2-(4-bromophenylcarbamoyl)phenyl acetate FT-IR, FT-Raman and DFT calculations of the salicylanilide derivate 4-chloro-2-(4-bromophenylcarbamoyl)phenyl acetate
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
Dordrecht ,
Subject
Physics
Chemistry
Source (journal)
Journal of Raman spectroscopy. - Dordrecht
Volume/pages
40(2009) :9 , p. 1211-1223
ISSN
0377-0486
ISI
000270692700020
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
FT-IR and FT-Raman spectra of 4-chloro-2-(4-bromophenylcarbamoyl)phenyl acetate were recorded and analyzed. The vibrational wavenumbers and corresponding vibrational assignments were examined theoretically using the Gaussian03 set of quantum chemistry codes. The red shift of the NH stretching wavenumber in the infrared (IR) spectrum from the computed wavenumber indicates the weakening of the NH bond resulting in proton transfer to the neighbouring oxygen atom. The simultaneous IR and Raman activations of the CO stretching mode give the charge transfer interaction through a -conjugated path. Optimized geometrical parameters of the title compound are in agreement with similar reported structures. From the optimized structure, it is clear that the hydrogen bonding decreases the double bond character of CO bond and increases the double bond character of the CN bonds. The first hyperpolarizability, predicted infrared intensities and Raman activities are reported. The calculated first hyperpolarizability is comparable with the reported values of similar derivatives and is an attractive object for future studies of non-linear optics. The assignments of the normal modes are done by potential energy distribution (PED) calculations.
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