Crystal structure, physicochemical, electrochemical studies and theoretical calculation of a new organic–inorganic hybrids with Keggin polyanions

We have synthesized and crystallized a new inorganic–organic hybrid compound, (C 4 H 7 N 2 ) 2 [HPW 12 O 40 ] (1) . Single-crystal X-ray analysis was carried out, compound (1) crystallizes in the monoclinic system, space group C 2/m, and Z = 8. The data were characterized by IR spectrum, UV–Vis spectra, and cyclic voltammeter completed by DFT calculations. Structural analyses of 1 suggested that polyanion in the compound was linked to 2-methylimidazolium through electrostatic interaction and hydrogen bonding. Hirshfeld surface analyses, especially dnorm surface and fingerprint plots were used for decoding intermolecular interactions in the crystal network. The experimental results are in agreement with the DFT calculation especially for bridging M–O bonds.