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Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

Spectroscopic investigations and computational study of 4-(3-bromopropyl)-4-azatricyclo [5.2.2.0(2,6)]undecane-3,5,8-trione.


PMID 20471906

Abstract

Fourier-transform (FT)-Raman and FT-infrared spectrum of 4-(3-bromopropyl)-4-azatricyclo [5.2.2.0(2,6)]undecane-3,5,8-trione were recorded and analyzed. 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 first hyperpolarizability, predicted infrared intensities and Raman activities are reported. The calculated first hyperpolarizability is comparable with reported values of similar structures which makes this compound an attractive object for future studies of nonlinear optics. The calculated first hyperpolarizability was found to be very high and it is due to the pi-electron cloud movement from donor to acceptor which makes the molecule highly polarized and the intermolecular charge transfer interaction which is justified by the FT-IR spectrum due to the presence of strong broad bands in the region 2873-2000cm(-1). Optimized geometrical parameters of the compound are in agreement with similar reported structures.