Molecular structure, experimental and theoretical spectroscopic characterization and non-linear optical properties studies of a new non-centrosymmetric hybrid material

• A new inorganic-organic material was prepared.
• Intermolecular interactions were analyzed using Hirshfeld surface.
• Vibrational assignments were made using IR and Raman techniques.
• Experimental results obtained and those from B3LYP/6-31G(d) methods were compared.
• The HOMO and LUMO energies were calculated to show Ligand to Metal Charge Transfer (LMCT).

This paper gathers the synthesis and study of a novel nonlinear organic-inorganic (1,2-diammoniumcyclohexane tetrabromozincate (II) monohydrate; [C6H10(NH3)2]ZnBr4·H2O) hybrid. The newly developed hybrid was characterized by XRD and spectroscopic (FT-IR, Raman, UV–Visible and CP/MAS-NMR) studies. All theoretical calculations and structural optimization parameters were conducted by using DFT approach with B3LYP/6-31G(d) basis set and the vibrational wavenumbers were evaluated for the affectation of [C6H10(NH3)2]ZnBr4·H2O compound by using transferable scale factor. The inspection of intermolecular links in the studied framework has been executed by the Hirshfeld surface analysis. The nonlinear optical characteristics of this compound were theoretically explored also the molecular orbitals (HOMO) and (LUMO) properties are performed to describe the charge transfer within the crystal.

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