Search

A zinc complex [Zn2 (Hbppc)(bppc)Cl3]·0. 5H2 O was synthesized under hydrothermal conditions using 4-(2,6-di(pyrazin-2-yl)pyridine-4-yl)-benzoic acid (Hbppc) as ligand and ZnCl2 as metal source. The complex was characterized by SXRD, PXRD, IR, FT-IR, etc. X-ray single crystal diffraction shows that the complex crystallized in the orthorhombic, Pbca space group, with a zero-dimensional structure. Moreover, the complex has a two-nuclear structure, and the binuclear units are further connected by hydrogen bonds to form 2D supramolecular network structure. Hirshfeld surface analysis of the complex was performed by Crystal Explorer 21. In addition, fluorescence analysis of ligands and the complex were performed, and the results show that the fluorescence of the complex is significantly enhanced compared with that of the free ligand. Gaussianview 5. 0 and Gaussian 09W were used to calculate the frontier molecular orbital energy of ligand and complex, and to explore the mechanism of fluorescence enhancement. [ABSTRACT FROM AUTHOR]

A new nickel complex [Ni(dpyb)2 ](NO3)2 ·(H2 O)3 was synthesized by means of solvent-thermal synthesis using 2,6-bis(2-pyrazinyl)-3,4′-bipyridine (dpyb), which is one of polynitrogen compounds, as the ligand and Ni(NO3)3 ·6H2 O as raw materials. The structure of the complex [Ni(dpyb)2 ](NO3)2 ·(H2 O)3 was characterized by X-ray single crystal diffraction, infrared spectroscopy and Raman spectroscopy. The results of structural analysis show that the complex was a mononuclear structure, and the mononuclear structure is further extended to the binuclear structure through intermolecular hydrogen bonds between the mononuclear units. The Hirshfeld surface analysis of the target complex was carried out using Crystal Explorer 21 software, and the results show that there is strong hydrogen bonding in the structure of [Ni(dpyb)2] (NO3)2 ·(H2 O)3. The frontline molecular orbitals and energy band gaps of the free ligand and the complex were also calculated by Gaussian 09W and Gauss View 5. 0 software using the B3LYP/6-311G (d, p) method, and the results suggest that the complex has high chemical stability. The results of the computational study are in good agreement with the experiments. In addition, fluorescence analysis of the free ligand and complexe were performed, and the results indicate that compared with the free ligand, the fluorescence intensity of the complex is weakened, which is due to the coordination between the ligand and the Ni(II) ion. [ABSTRACT FROM AUTHOR]

Copyright of Journal of Synthetic Crystals is the property of Journal of Synthetic Crystals Editorial Office and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Copyright of Journal of Synthetic Crystals is the property of Journal of Synthetic Crystals Editorial Office and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)