Synthesis, structure, thermal, spectroscopic and theoretical investigations on novel nonlinear metal-organic hexa-aqua magnesium creatinium sulphate single crystal

IF 4 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure Pub Date : 2024-11-25 DOI:10.1016/j.molstruc.2024.140887

Y.K. Pratheesha Mol , S. Vinu , S. Keerthi Gopakumar , S. Sindhusha , R. Sheela Christy , G. Vinitha

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引用次数: 0

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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来源期刊

Journal of Molecular Structure 化学-物理化学

CiteScore

7.10

自引率

15.80%

发文量

2384

审稿时长

45 days

期刊介绍： The Journal of Molecular Structure is dedicated to the publication of full-length articles and review papers, providing important new structural information on all types of chemical species including: • Stable and unstable molecules in all types of environments (vapour, molecular beam, liquid, solution, liquid crystal, solid state, matrix-isolated, surface-absorbed etc.) • Chemical intermediates • Molecules in excited states • Biological molecules • Polymers. The methods used may include any combination of spectroscopic and non-spectroscopic techniques, for example: • Infrared spectroscopy (mid, far, near) • Raman spectroscopy and non-linear Raman methods (CARS, etc.) • Electronic absorption spectroscopy • Optical rotatory dispersion and circular dichroism • Fluorescence and phosphorescence techniques • Electron spectroscopies (PES, XPS), EXAFS, etc. • Microwave spectroscopy • Electron diffraction • NMR and ESR spectroscopies • Mössbauer spectroscopy • X-ray crystallography • Charge Density Analyses • Computational Studies (supplementing experimental methods) We encourage publications combining theoretical and experimental approaches. The structural insights gained by the studies should be correlated with the properties, activity and/ or reactivity of the molecule under investigation and the relevance of this molecule and its implications should be discussed.