Synthesis, vibrational and quantum chemical investigations of hydrogen bonded complex betaine dihydrogen selenite

The molecular complex of betaine with selenious acid namely, betaine dihydrogen selenite (C5H13NO5Se. BDHSe) was synthesised by the reaction of betaine and SeO2 in a 1:1:1 solution of isopropanol, methanol and water. Crystals were grown from this solution by cooling to 253 K for few days. The complex was formed without accompanying proton transfer from selenious acid molecule to betaine. The complete vibrational assignments and analysis of BDHSe have been performed by FTIR, FT-Raman and far-infrared spectral studies. More support on the experimental findings was added from the quantum chemical studies performed with DFT (B3LYP) method using 6-311++G**, 6-31G**, cc-pVDZ and 3-21G basis sets. The structural parameters, energies, thermodynamic parameters and the NBO charges of BDHSe were determined by the DFT method. The H-1 and C-13 isotropic chemical shifts (delta ppm) of BDHSe with respect to TMS were also calculated using the gauge independent atomic orbital (GIAO) method and compared with the experimental data. SHG experiment was carried out using Kurtz-Perry powder technique. The efficiency of second harmonic generation for BDHSe was estimated relatively to KDP: d(eff) = 0.97 d(eff) (KDP). (c) 2012 Elsevier B.V. All rights reserved.