| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1234466 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2012 | 15 Pages |
Abstract
⺠The molecular complex betaine dihydrogen selenite (C5H13NO5Se) was synthesised. ⺠The vibrational analyses of BDHSe have been performed by FTIR, FT-Raman and far-infrared spectral studies. ⺠The structural parameters, energies, thermodynamic parameters and NBO charges of were determined by the DFT method. ⺠The 1H and 13C isotropic chemical shifts (δ ppm) with respect to TMS were also calculated. ⺠The efficiency of second harmonic generation for BDHSe was estimated relatively to KDP: deff = 0.97 deff (KDP).
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Authors
V. Arjunan, Mariusz K. Marchewka, M. Kalaivani,