Quantum chemical DFT study of 4-azatricyclo [5.2.2.0(2,6)] undecane-3,5,8-trione.
Fourier-transform-Raman and infrared spectrum of 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. 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.
Department of Physics, TKM College of Arts and Science, Kollam, Kerala 691005, India. cyphyp@rediffmail.com
C Yohannan
CY
Panicker
Hema Tresa
HT
Varghese
K Madhusoodanan
KM
Pillai
Y Sheena
YS
Mary
K
K
Raju
T K
TK
Manojkumar
Anna
A
Bielenica
Christian
C
Van Alsenoy
D000473:Alkanes / Q000737:chemistry*; D006575:Heterocyclic Compounds, 3-Ring / Q000737:chemistry*; D008956:Models, Chemical; D008968:Molecular Conformation; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D014732:Vibration
C550481:4-azatricyclo(5.2.2.0(2,6))undecane-3,5,8-trione; D000473:Alkanes; D006575:Heterocyclic Compounds, 3-Ring; C022884:undecane