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Spectroscopic investigations and computational study of 2‐[acetyl(4‐bromophenyl)carbamoyl]‐4‐chlorophenyl acetate
Author(s) -
Panicker C. Yohannan,
Varghese Hema Tresa,
Mariamma K. C.,
John Koshy,
Mathew Samuel,
Vinsova Jarmila,
Van Alsenoy Christian,
Mary Y. Sheena
Publication year - 2010
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.2492
Subject(s) - hyperpolarizability , raman spectroscopy , chemistry , hydrogen bond , infrared , fourier transform infrared spectroscopy , fourier transform , moiety , double bond , analytical chemistry (journal) , computational chemistry , crystallography , molecule , stereochemistry , optics , organic chemistry , physics , quantum mechanics , polarizability
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 CO stretching mode in the carbamoyl moiety show a charge transfer interaction through a π‐conjugated path. From the optimized structure, it is clear that the hydrogen bonding decreases the double bond character of the CO bond and increases the double bond character of the CN 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 © 2009 John Wiley & Sons, Ltd.