Title
Spectroscopic investigations and computational study of 4-(3-bromopropyl)-4-azatricyclo [<tex>$5.2.2.0^{2,6}$</tex>]undecane-3,5,8-trione
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
Oxford ,
Subject
Chemistry
Source (journal)
Spectrochimica acta: part A: molecular and biomolecular spectroscopy. - Oxford
Volume/pages
76(2010) :5 , p. 513-522
ISSN
1386-1425
ISI
000279497500014
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
Fourier-transform (FT)-Raman and FT-infrared spectrum of 4-(3-bromopropyl)-4-azatricyclo [5.2.2.02,6]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 π-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 28732000 cm−1. Optimized geometrical parameters of the compound are in agreement with similar reported structures.
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