Speaker
Description
Metal phosphates, a fascinating category of inorganic ring structures, have garnered considerable attention for their unique structural, physical, and chemical characteristics, including optical, electronic, and magnetic properties [1]. Cyclohexaphosphates, in particular, have attracted interest due to their high hydrolytic and thermal stabilities, as well as their strong complexation abilities [2]. Notably, metal cyclophosphate compounds display hierarchical structures with varying dimensionalities, including one-dimensional (1D) chains, two-dimensional (2D) layers, and complex three-dimensional (3D) frameworks. In this study, we report the synthesis and structural characterization of a new copper-cyclohexaphosphate compound, wherein the phosphoric anions and copper polyhedra are interconnected via Cu-O-P bonds, forming infinite ribbons of the formula. The crystal structure was elucidated using single-crystal X-ray diffraction (SCXRD). Infrared (IR) spectroscopy was employed to identify crucial functional groups and bonding interactions, while fluorescence measurements were carried out to investigate potential optical properties. Density functional theory (DFT) calculations were performed to gain greater insight of its electronic properties, revealing significant information about the HOMO-LUMO energy gap, nonlinear optical (NLO) properties, and quantum descriptors. The electronic density of states (DOS) was computed as well. Future investigations will aim to explore properties such as the magnetic behavior of the synthesized copper-cyclophosphate compound, potentially offering valuable insights into its applications in multifunctional materials.
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Keywords
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Metal phosphates; copper-cyclohexaphosphate; X-ray diffraction; Hirshfeld surface; molecular orbital Theory, density of states (DOS).
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Reference
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[1] Rosario M. P. Colodrero, Pascual.Olivera-Pastor, Aurelio.Cabeza and Montse.Bazaga-García, Materials.,15(2022)1292.
[2] Samira.Sleymi, Massoud.Kahlaoui, Samiha.Dkhili, Salma.Besbes-Hentati, Sonia.Abid, Journal of Molecular Structure.,1127(2017) 175-182.
