Growth, spectroscopy properties and DFT based PCM calculations of guanidinium chlorochromate

Nonlinear optical single crystals of guanidinium chlorochromate [GCC] are grown by slow evaporation solution growth technique using water as the solvent. Purity of crystals is increased by the method of recrystallization. The solubility of the material is measured at various temperatures in de-ionized water. The grown crystals are characterized by single crystal XRD for obtaining unit cell parameters. The presence of functional groups and modes of vibrations are identified by FT-IR spectroscopy. The chemical structure of crystal is established by FT-NMR techniques. The UV–vis–NIR spectrum of GCC shows less absorption and good transmittance in the entire visible region enabling its use in optical application. Also, the Kurtz powder second harmonic generation test shows that the compound is a potential material for optical second harmonic generation. The theoretical vibration frequency of HC(NH2)3 and [C(NH2)3]2 are analyzed in different solvent media.

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► GCC is a nonlinear optical crystal, grown in large sizes from aqueous solutions.
► To study the vibration aspects of guanidine, the PCM computation is done.
► Absence of absorption in the visible region is useful for SHG applications.
► GCC crystal has wide optical band gap of 4.84 eV.