A New Non-centrosymmetric Microporous Fluorinated Iron Phosphate： Structural Elucidation, Spectroscopic Study and Hirshfeld Surface Analysis  

作　　者：Nabaa BOUZIDIA Besma HAMDI Abdelhamid BEN SALAH 

机构地区：[1]Laboratory of Materials Science and Environment, Faculty of Sciences of Sfax, University of Sfax, PB 1171, 3000 SFAX,, Tunisia

出　　处：《Chemical Research in Chinese Universities》2016年第4期519-526,共8页高等学校化学研究（英文版）

摘　　要：The crystal structure of a new non-centrosymmetric microporous fluorinated iron phosphate, （H30）2[Fe4（H2O）2F4（PO4）2（HPO4）2]（H2O）, was determined by single crystal X-ray diffraction analysis and the result reveals that it belongs to the orthorhombic system with four molecules in the unit cell（space group P212121）. Thus, the complex was characterized by powder X-ray diffraction, spectroscopic techniques（Fourier transform infrared and Fourier transform Raman） and 19F MAS NMR. The elemental analysis of the sample was also carried out. The chiral inorganic sheets, which stacked along [100] showed the presence of FeF2O4 as well as FeF2O3H2O octahedra, PO4 besides HPO4 tetrahedra, hydronium ions（H3O＋） and isolated water molecules. Hirshfeld surface analysis, especially dnom surface and fingerprint plots, were used for decoding the intermolecular interactions in the crystal network and the contribution of component units for the construction of the 3D architecture. From the Hirshfeld surfaces and 2D fingerprint analysis, it was found that the subtle interactions, such as H...H associating the third intense interaction of all intercontacts, provide extra stabilization in addition to the presence of the strong hydrogen bonds mentioned above.The crystal structure of a new non-centrosymmetric microporous fluorinated iron phosphate, （H30）2[Fe4（H2O）2F4（PO4）2（HPO4）2]（H2O）, was determined by single crystal X-ray diffraction analysis and the result reveals that it belongs to the orthorhombic system with four molecules in the unit cell（space group P212121）. Thus, the complex was characterized by powder X-ray diffraction, spectroscopic techniques（Fourier transform infrared and Fourier transform Raman） and 19F MAS NMR. The elemental analysis of the sample was also carried out. The chiral inorganic sheets, which stacked along [100] showed the presence of FeF2O4 as well as FeF2O3H2O octahedra, PO4 besides HPO4 tetrahedra, hydronium ions（H3O＋） and isolated water molecules. Hirshfeld surface analysis, especially dnom surface and fingerprint plots, were used for decoding the intermolecular interactions in the crystal network and the contribution of component units for the construction of the 3D architecture. From the Hirshfeld surfaces and 2D fingerprint analysis, it was found that the subtle interactions, such as H...H associating the third intense interaction of all intercontacts, provide extra stabilization in addition to the presence of the strong hydrogen bonds mentioned above.

关 键 词：Non-centrosymmetric structure Iron fluorinated phosphate Hirshfeld surface analysis 

分 类 号：O631.1[理学—高分子化学] O484[理学—化学]