Synthesis, characterization, hirshfeld surface and theoretical properties of a new non-centrosymmetric inorganic/organic material: (C7H12N2)7[β-SbMo6O24]2·8H2O

Abstract

The first non-centrosymmetric polyoxometallate with organic cations and the β-isomer of Anderson-type POM clusters, (C7H12N2)7[β-SbMo6O24]2.8H2O (1), has been synthesized in aqueous solution and characterized by single-crystal X-ray diffraction, infrared, ultraviolet spectroscopy and cyclic voltammetry. This compound crystallized in the monoclinic system, space group P21, with a = 12.4806(4) Å, b = 22.9845(6) Å, c = 17.2853(5) Å, β = 110.6(°) and Z = 2. The crystal structures of the compounds exhibit three-dimensional supramolecular assembly based on the extensive hydrogen bonding interactions between organic cations, water molecules and Anderson polyoxoanions. The infrared spectrum fully confirms the X-ray crystal structure and the UV spectrum of the title compound exhibits two absorption peaks at 196 nm and 260 nm. Hirshfeld surface analyses, especially dnorm surface and fingerprint plots were used for decoding intermolecular interactions in the crystal network.