Abstract
A new organic–inorganic salt, bis-4-benzyl piperidinium tetraoxoselenate monohydrate has been synthesized and characterized by X-ray diffraction, FT-IR and FT-Raman spectroscopies. The title compound crystallizes in the monoclinic system P21/c at room temperature with the following parameters: a=8.617(3)Å, b=27.140(9)Å, c=10.926(5)Å, β=96.46(4)° and Z=4. Its vibrational spectra have been discussed on the basis on quantum chemical density theory (DFT) calculation using B3LYP/6-31G∗ approach. The role of the intermolecular interaction in this crystal is analyzed. Acidic protons of the selenate group were transferred to the organic cation giving the singly-protonated cation. The ability of ions to form spontaneous three-dimensional structure through O–H⋯O and N–H⋯O hydrogen bond is fully utilized. These hydrogen bonds give notable vibrational effects.
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