Synthesis, Crystal Structure and Theoretical Calculations of Two Zn (II) Coordination Polymers Based on 2,5-Dihydroxyterephthalic Acid

Two new coordination polymers, namely [Zn 2 (phen) 2 (DHTA)]·2H 2 O ( 1 ) and [Zn 2 (PHDI) 2 (DHTA)]·2H 2 O ( 2 ) (phen = 1,10-Phenanthroline, PHDI = 1,10-Phenanthroline-5,6- dione, DHTA = 2,5-dihydroxyterephthalic acid) have been synthesized under hydrothermal conditions. The structures have been d...

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Bibliographic Details
Published in:Journal of cluster science 2018-11, Vol.29 (6), p.1275-1283
Main Authors: Sun, Han-Yang, Li, Xue, Wang, Zi-Run, Sun, Shi-qing, Li, Chuan-Bi, Wang, Jia-Jun
Format: Article
Language:English
Subjects:
Acids
Catalysis
Charge transfer
Chemistry
Chemistry and Materials Science
Coordination polymers
Crystal structure
Data collection
Diketones
Emission analysis
Infrared analysis
Inorganic Chemistry
Ligands
Mathematical analysis
Molecular structure
Nanochemistry
Optical properties
Original Paper
Photoluminescence
Physical Chemistry
Polymers
Quantum chemistry
Single crystals
X-ray diffraction
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Summary:Two new coordination polymers, namely [Zn 2 (phen) 2 (DHTA)]·2H 2 O ( 1 ) and [Zn 2 (PHDI) 2 (DHTA)]·2H 2 O ( 2 ) (phen = 1,10-Phenanthroline, PHDI = 1,10-Phenanthroline-5,6- dione, DHTA = 2,5-dihydroxyterephthalic acid) have been synthesized under hydrothermal conditions. The structures have been determined by single crystal X-ray diffraction, thermal gravimetric analysis, infrared spectrum and luminescent properties. The X-ray diffraction analysis revealed the coordination modes of Zn(II) centers from complexes ( 1 ) and ( 2 ) are different. In ( 1 ), there are unusual five coordinated and six coordinated Zn(II) ions. In ( 2 ), the center is four coordinated Zn (II). Through these coordination modes of Zn centers and the π–π stacking interactions of organic ligands, the two complexes are all connected to three-dimensional supramolecular networks. The solid-state photoluminescence properties of ( 1 ) and ( 2 ) have been investigated. The emission peaks are located at 538 and 603 nm, the emissions may be attributed to the metal-to-ligand charge-transfer. The quantum-chemical calculations have been performed on ‘molecular fragments’ extracted from the crystal structure using the B3LYP method in Gaussian 09.
ISSN:1040-7278
1572-8862
DOI:10.1007/s10876-018-1444-9