Title
Quantum chemical DFT study of 4-azatricyclo [<tex>$5.2.2.0^{2,6}$</tex>] undecane-3,5,8-trione Quantum chemical DFT study of 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
75(2010) :5 , p. 1559-1565
ISSN
1386-1425
ISI
000277231700030
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
Fourier-transform-Raman and infrared spectrum of 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. Optimized geometrical parameters of the compound are in agreement with similar reported structures. The red shift of the NH stretching wavenumber in the infrared spectrum from the computational wavenumber indicates the weakening of NH bond.
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