Synthesis, spectroscopic characterization, crystal structure, Hirshfeld surface analysis, linear and NLO properties of new hybrid compound based on Tin fluoride oxalate and organic amine molecule (C12N2H9)2[SnF2(C2O4)2]2H2O

Abstract In this paper, a novel hybrid compound based on tin fluoride of bis 1.10–phenanthrolinium cis di fluoro bis oxalate stannate (IV) dehydrate formulated as [(C12N2H9)2[SnF2(C2O4)2]2H2O] has been synthesized and characterized by powder and single X–ray diffraction (XRD), infrared (IR) and ultraviolet–visible (UV–vis) spectroscopy. The title compound crystallizes in the tricilinc system, P 1 ¯ space group with a = 7.7863(2) A, b = 9.8814(2) A, c = 19.2398(5) A, α = 103.196(1)°, β = 94.695(1)°, γ = 99.723(1)°, and V = 1409.29(6) A3. Their crystal structure can be described as an alternation between organic and inorganic layers along the axis. The structure stabilized by hydrogen bonding via the different entities for to form a three–dimensional network. The behavior of different intermolecular interactions has been investigated using Hirshfeld surface. The powder XRD data confirms the phase purity of the crystalline sample. The vibrational absorption bands were identified by IR spectrum and confirmed the presence of the different groups present in the structure. The optical properties of the crystal were studied by using optical absorption in UV–Vis spectrum. To elucidate the nonlinear optical (NLO) activity of the novel hybrid compound, density functional theory (DFT) method at different functionals (B3LYP, CAM–B3LYP, ωB97X–D, and M06–2X) has been used to calculate their dipole moment, linear polarizability, and first hyperpolarizability. The resulting compound shows a high hyper–Rayleigh scattering (HRS) first hyperpolarizability, which makes it suitable for optoelectronic and optical devices.