Quantum chemical DFT study of 4-azatricyclo [5.2.2.02,6] undecane-3,5,8-trione |
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| Authors: | C. Yohannan Panicker Hema Tresa Varghese K. Madhusoodanan Pillai Y. Sheena Mary K. Raju T.K. Manojkumar Anna Bielenica Christian Van Alsenoy |
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| Affiliation: | 1. Department of Physics, TKM College of Arts and Science, Kollam, Kerala 691005, India;2. Department of Physics, Fatima Mata National College, Kollam, Kerala 691001, India;3. Department of Physics, University College, Trivandrum, India;4. Indian Institute of Information Technology and Management-Kerala, Technopark Campus, Trivandrum, Kerala 695581, India;5. Department of Medical Chemistry, The Medical University of Warsaw, 3 Oczki Street, 02-007 Warsaw, Poland;6. University of Antwerp, Chemistry Department, Universiteitsplein 1, B2610 Antwerp, Belgium |
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| 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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