A new metal-organic hybrid material: Synthesis, structural, electro-optical properties and quantum chemical investigation.

A novel metal-organic compound, [(C 5 H 7 N 2) 2 + (SnCl 6)2-] has been synthesized by the one-step hydrothermal method. Hydrothermally synthesized material has been studied by single-crystal XRD, UV–visible spectral and dielectric analyses. The single-crystal XRD study has been employed to determine the three dimensional structure and hydrogen bonds of the compound. The octahedrons of the anions are packed between the layers of 2-aminopyridinium cation and strongly connected through classical and non-classical hydrogen bonds. The optical transmittance and the cut-off wavelength have been confirmed by UV–visible study. The temperature-dependent dielectric properties, thermal, hardness, and nonlinear properties have been systematically investigated. Frontier molecular orbitals (FMOs) analysis has been done by density functional theory (DFT) at the LANL2DZ level. The plot of FMOs has found to be localized to the highest occupied molecular orbital (HOMO) region on the cation while the lowest unoccupied molecules orbitals (LUMO) region has surrounded by anion. [Display omitted] • The novel hybrid compound [(C 5 H 7 N 2) 2 + (SnCl 6)2-] has been synthesized by hydrothermal method. • A three-centered bifurcated N–H⋯Cl hydrogen bond leads a ring R 1 2(4) motif. • Mechanical, thermal, optical and NLO properties have been investigated. • The grown crystal exhibits third order optical nonlinear properties. • Computational study has been done at DFT/LANL2DZ level. [ABSTRACT FROM AUTHOR]