A novel phosphate-based metal-organic framework: Synthesis and comprehensive structural characterization

IF 5.3 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Materials Research Bulletin Pub Date : 2024-10-24 DOI:10.1016/j.materresbull.2024.113165

Nabaa Bouzidia , Besma Hamdi , Francesco Capitelli

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Abstract

A novel organic-inorganic metallo-phosphate complex, CoF₂(H₂O)Fe(C₁₀H₈N₂)(HPO₄)₂, obtained through hydrothermal method, was characterized via single-crystal X-ray diffraction, infrared and Raman spectroscopies, and thermogravimetric analysis. UV and photoluminescence spectroscopy were used to determine the optical properties. Structural study revealed a metal-organic framework (MOF), with iron and cobalt octahedra and phosphate tetrahedra, and a (2,2′‒bipyridine) coordinated by Fe octahedron. These moieties form chains, connected via π−π and H bonds. In order to assess the structural stability and interactions between atoms, a crystal contact study was carried out through Hirshfeld surface analysis and 2D fingerprint diagrams, to investigate the tendency of intermolecular interactions to form crystal packing by using enrichment ratio. To better examine the structure, theoretical studies were carried out using density functional theory, followed by a detailed examination of atoms in molecules using the bond critical point approach. The material revealed clear fluorescence after excitation at 285 nm, with intense emission in the violet.

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新型磷酸盐基金属有机框架：合成与全面结构表征

通过单晶 X 射线衍射、红外光谱、拉曼光谱和热重分析，对通过水热法获得的新型有机-无机金属磷酸盐配合物 CoF2(H2O)Fe(C10H8N2)(HPO4)2 进行了表征。紫外光谱和光致发光光谱用于测定其光学特性。结构研究揭示了一种金属有机框架（MOF），其中有铁、钴八面体和磷酸盐四面体，以及由铁八面体配位的（2,2′-联吡啶）。这些分子通过 π-π 和 H 键连接成链。为了评估结构的稳定性和原子间的相互作用，通过 Hirshfeld 表面分析和二维指纹图进行了晶体接触研究，利用富集比研究分子间相互作用形成晶体堆积的趋势。为了更好地研究结构，还使用密度泛函理论进行了理论研究，随后使用键临界点方法对分子中的原子进行了详细研究。该材料在 285 纳米波长下激发后发出清晰的荧光，并在紫罗兰色下发出强烈的荧光。

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来源期刊

Materials Research Bulletin 工程技术-材料科学：综合

CiteScore

9.80

自引率

5.60%

发文量

372

审稿时长

42 days

期刊介绍： Materials Research Bulletin is an international journal reporting high-impact research on processing-structure-property relationships in functional materials and nanomaterials with interesting electronic, magnetic, optical, thermal, mechanical or catalytic properties. Papers purely on thermodynamics or theoretical calculations (e.g., density functional theory) do not fall within the scope of the journal unless they also demonstrate a clear link to physical properties. Topics covered include functional materials (e.g., dielectrics, pyroelectrics, piezoelectrics, ferroelectrics, relaxors, thermoelectrics, etc.); electrochemistry and solid-state ionics (e.g., photovoltaics, batteries, sensors, and fuel cells); nanomaterials, graphene, and nanocomposites; luminescence and photocatalysis; crystal-structure and defect-structure analysis; novel electronics; non-crystalline solids; flexible electronics; protein-material interactions; and polymeric ion-exchange membranes.