Journal
JOURNAL OF SOLID STATE CHEMISTRY
Volume 263, Issue -, Pages 182-189Publisher
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jssc.2018.04.016
Keywords
Coordination polymer; Crystal structure; TDDFT calculations; Fluorescence and optical absorption properties
Funding
- NSFC [21461012, 21361013, 21361012]
- Natural Science Jiangxi Province [143ACB21025, 20142BAB203002]
- Department of Education of Jiangxi Province [GJJ160739, GJJ170637]
- College Students' Innovation Training Program
- Open Foundation of the State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy Sciences [20180022, 20150019]
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Three new mercury coordination polymers, [HgCl2(Hnitz)] (1), (2) and [Hg2(mtz)(4)](n) (3), were successfully prepared from HgCl2 and 5-methyltetrazole (Hmtz) and characterized by elemental analysis, thermal analysis, luminescence, theoretical calculation, powder X-ray diffraction and single-crystal X-ray diffraction. The results reveal that 1 and 2 are isomers resulted from different one dimensional (1D) mercury halides chains, and they are all 3D supramolecular structures. Complex 3 possesses a 2-fold interpenetrated diamondoid network with intersecting channels. Time-dependent density functional theory (TDDFT) calculations reveal that the mechanisms of the fluorescence emission are dominantly resulted from the ligand-to-metal charge transfer (LLCT) and partial ligand-to-ligand charge transfer (LLCT) for 1 and 2, but ligand-to-metal charge transfer (LMCT) for 3, which is in good agreement with their different fluorescence spectra and crystal structures. Optical absorption spectra indicate that complexes 1-3 have wide optical band-gaps and can be probably used as wide optical band-gap semiconductor materials.
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