960301-27-3Relevant academic research and scientific papers
Spectroscopic investigations and computational study of 2-[acetyl(4-bromophenyl)carbamoyl]-4-chlorophenyl acetate
Panicker, C. Yohannan,Varghese, Hema Tresa,Mariamma,John, Koshy,Mathew, Samuel,Vinsova, Jarmila,van Alsenoy, Christian,Mary, Y. Sheena
, p. 707 - 716 (2010)
The Fourier transform Raman(FT-Raman)and Fourier transform infrared (FT-IR) spectraof2-[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 carbamoylmoiety 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 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.
