Structural, vibrational and DSC investigations of the bis-4-benzyl piperidinium tetraoxoselenate monohydrate crystal.

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 P2(1)/c at room temperature with the following parameters a=8.617(3)Å, b=27.140(9)Å, c=10.926(5)Å, ß=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.