Abstract
A novel Hexa-aqua magnesium creatinium sulphate (HMCS) material was synthesized and grown using slow evaporation method and the crystal is monoclinic with centrosymmetric space group P21/n. Optimized molecular geometry inferred that the overall structure of HMCS comprises a hydrogen bonded network. The optical activity of the grown crystal has been examined by using UV–visible spectral analysis. The most abundant O⋯H interaction (49.5 %) in HMCS influences the stabilization of the packing in the crystal structure. The HOMO LUMO plot was used to determine the molecule's chemical potential, electro-negativity, and chemical hardness. The emission behaviour of HMCS single crystal has been examined by using fluorescence spectral analysis. Thermal stability of the synthesized single crystal was analysed by using TG/DTA analysis. Thirdorder nonlinear optical (NLO) behaviour of HMCS compound was illuminated by the Z-scan method.
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