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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 31, Number 9
BKCSDE 31(9)
September 20, 2010 

Two Novel 3-D Zinc Compounds with Mixture Ligands of H3BTB and 4,4'-Bipy: Crystal Structures, Blue Fluorescence and Single Point Energy Calculation
Xiu Cheng Zhang*, Ling Xu, Wen Guang Liu, Bing Liu*
1,2,3-Benzenetricarboxylic acid, Crystal structure, Fluorescence, Single point energy calculation
Two 3-D zinc framework compounds, [Zn6(BTB)4(4,4'-bipy)4(H2O)4].9H2O (1) and [Zn3(BTB)2(4,4'-bipy)2(H2O)2]. 5H2O (2) (H3BTB = 1,2,3-benzenetricarboxylic acid, 4,4'-bipy = 4,4'-bipyridine), are obtained from the diffusion method and hydrothermal reaction respectively. Though 1 and 2 has the same coordination geometries of zinc atoms and coordination mode of BTB3-, their 2-D layers are different: mirror symmetric layers in 1; parallel ones in 2, further connecting by 4,4'-bipy into 3-D frameworks. The hydrothermal reaction of 2 results in a more stable 3-D framework than the one in 1, which is supported by the single point energy calculations. 1 and 2 show similar blue fluorescence at 417 nm, which can be assigned to LMCT.
2598 - 2602
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