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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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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新型非线性金属-有机六水硫酸镁单晶的合成、结构、热、光谱和理论研究

采用慢蒸发法制备了一种新型六水硫酸镁（HMCS）材料，该材料为单斜晶，具有中心对称空间群P21/n。优化后的分子几何结构表明，HMCS的整体结构由一个氢键网络构成。用紫外-可见光谱法测定了晶体的光学活性。HMCS中最丰富的O⋯H相互作用（49.5%）影响晶体结构中填料的稳定性。HOMO LUMO图用于测定分子的化学势、电负性和化学硬度。用荧光光谱分析方法研究了HMCS单晶的发射行为。采用热重分析(TG) /差热分析（DTA）分析了合成单晶的热稳定性。用z -扫描方法研究了HMCS化合物的三阶非线性光学行为。

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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.