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, (C<inf>7</inf>H<inf>12</inf>N<inf>2</inf>)<inf>7</inf>[β-SbMo<inf>6</inf>O<inf>24</inf>]<inf>2</inf>.8H<inf>2</inf>O (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 P2<inf>1</inf>, 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 d<inf>norm</inf> surface and fingerprint plots were used for decoding intermolecular interactions in the crystal network. © 2018 Elsevier B.V.