Spectroscopic investigations and computational study of 2‐[acetyl(4‐bromophenyl)carbamoyl]‐4‐chlorophenyl acetate

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 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.

Vibrational spectroscopic studies and computational study of quinoline-2-carbaldehyde benzoyl hydrazone

“…For some modes, the splitting is so small that they may be considered as quasi-degenerate, and for other modes a significant amount of splitting is observed. Such observations have already been reported [67][68][69][70][71]. For substituted benzenes, the CH stretching modes are expected in the region 3105-3000 cm À1 [51].…”

“…The carbonyl stretching C@O vibration [51,59] Since the identification of all the normal modes of vibration of large molecules is not trivial, we tried to simplify the problem by considering each molecule as a substituted benzene. Such an idea has already been successfully utilized for the vibrational assignments of vibrations containing multiple homo-and heteroaromatic rings [67][68][69][70]. In the following discussion, the mono and ortho substituted phenyl rings are designated as PhI and PhII, respectively.…”

FT-IR and computational study of (E)-N-carbamimidoyl-4-((2-formylbenzylidene)amino)benzene sulfonamide

“…For the title compound C 14 AN 13 stretching mode is observed at 1310 in the IR spectrum and at 1312 cm À1 theoretically. Panicker et al [30] reported the CN stretching modes at 1219, 1237 (IR) and at 1292, 1234, 1200 cm À1 theoretically. The CN stretching modes C 29 AN 27 and C 29 AN 31 are assigned at 1058 and 966 cm À1 theoretically which is expected in the range 950-1115 cm À1 [25].…”

Recent advances in linear and nonlinear Raman spectroscopy. Part V

“…The vibrational wavenumbers were computed using HF/6‐31G* and DFT/B3LYP/6‐31G* model chemistries. Also studied and analyzed by Panicker and coworkers were 2‐[acetyl(4‐bromophenyl)carbamoyl]‐4‐chlorophenyl acetate, 4‐ethyl‐ N ‐(2‐hydroxy‐5‐nitrophenyl)benzamide, and sulfanilic acid sodium salt …”