John, Koshy

Mariamma, K. C.

Mary, Y. Sheena

Mathew, Samuel

Panicker, C. Yohannan

Van Alsenoy, Christian

Varghese, Hema Tresa

Vinsova, Jarmila

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

Institutional Repository Universiteit Antwerpen

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

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Institutional Repository Universiteit Antwerpen