Title
Spectroscopic investigations and computational study of 2-[acetyl(4-bromophenyl)carbamoyl]-4-chlorophenyl acetate Spectroscopic investigations and computational study of 2-[acetyl(4-bromophenyl)carbamoyl]-4-chlorophenyl acetate
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
Dordrecht ,
Subject
Chemistry
Source (journal)
Journal of Raman spectroscopy. - Dordrecht
Volume/pages
41(2010) :6 , p. 707-716
ISSN
0377-0486
ISI
000279837000019
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
The Fourier transform Raman (FT-Raman) and Fourier transform infrared (FT-IR) spectra of 2-[acetyl(4-bromophenyl)carbamoyl]-4-chlorophenyl acetate were studied. The vibrational wavenumbers were examined theoretically using the Gaussian03 set of quantum chemistry codes, and the normal modes were assigned by potential energy distribution (PED) calculations. The simultaneous Raman and infrared (IR) activations of the C=O stretching mode in the carbamoyl moiety show a charge transfer interaction through a pi-conjugated path. From the optimized structure, it is clear that the hydrogen bonding decreases the double bond character of the C=O bond and increases the double bond character of the C-N bonds. The first hyperpolarizability and predicted IR intensities are reported. The calculated first hyperpolarizability is comparable with the reported values of similar structures, which makes this compound an attractive object for future studies of nonlinear optics. Optimized geometrical parameters of the compound are in agreement with similar reported structures. Copyright (C) 2009 John Wiley & Sons, Ltd.
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