Publication
Title
Quantum chemical DFT study of 4-azatricyclo [$5.2.2.0^{2,6}$] undecane-3,5,8-trione
Author
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.
Language
English
Source (journal)
Spectrochimica acta: part A: molecular and biomolecular spectroscopy. - Oxford
Publication
Oxford : 2010
ISSN
1386-1425
Volume/pages
75:5(2010), p. 1559-1565
ISI
000277231700030
Full text (Publisher's DOI)
UAntwerpen
 Faculty/Department Research group [E?say:metaLocaldata.cgzprojectinf] Publication type Subject Affiliation Publications with a UAntwerp address