Synthesis, crystal structure, thermal and optical properties of an organic material: benzyl isoquinolinium picrate single crystal

- The crystal structure of benzyl isoquinolinium picrate was determined by the single crystal XRD analysis.
- FT-IR, FT-Raman, and UV-vis spectra and their theoretical studies were investigated.
- The thermal stability was analyzed by TG-TDA-MS technique.
- The organic material shows main emission peaks about 385, 467 and 538 nm at room temperature.

An organic material single crystal of [BzIQl][PIC] ([BzIQl]+ = benzylisoquinolinium; [PIC]− = picrate) has been grown by slow evaporation solution growth technique. Single crystal XRD studies reveal the crystal belongs to monoclinic system with C2/c. The two neighboring [PIC]− anions form a dimer through π⋯π interaction, while the cations stack to a columnar structure through C-H⋯π and π⋯π interactions. The anions (A) and cations (C) are arranged into a columnar structure in a ⋯AA-CC-AA-CC⋯sequence through C-H⋯O hydrogen bonds. The cations and anions are linked through electrostatic and other hydrogen bonding interactions form 3D network. The power XRD measurements substantiate the quality of the crystal. The presence of functional groups of the organic material was confirmed by FT-IR and FT-Raman analysis and theoretical studies. Differential thermal analysis (DTA) carried out on the grown crystal indicates that the material is stable up to 224.9 °C. Additionally, the organic material shows three main emission peaks about 385, 467 and 538 nm upon excitation at 241 nm in solid state at room temperature.

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