Various Unique Coordination Patterns of Hg and DFT Calculations To Determine the Formation of a 3-D Supramoleculer Framework by Covalent and Noncovalent Interactions

By combining a large π-conjugated bidentate ligand L: 3,6-dipyrazole-N-ethylcarbazole with HgI2, an extraordinary supramolecular coordination polymer, [Hg4L2I8]∞, has been prepared. The crystal structures of the ligand and its coordination polymer were determined by X-ray crystallography, which show...

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Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2009-03, Vol.113 (11), p.2584-2590
Main Authors: Zhou, Hong-Ping, Wang, Peng, Zheng, Ling-Xia, Geng, Wen-Qian, Yin, Jian-Hui, Gan, Xiao-Ping, Xu, Guo-Yi, Wu, Jie-Ying, Tian, Yu-Peng, Kan, Yu-He, Tao, Xu-Tang, Jiang, Min-Hua
Format: Article
Language:English
Subjects:
A: Molecular Structure, Quantum Chemistry, General Theory
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Summary:By combining a large π-conjugated bidentate ligand L: 3,6-dipyrazole-N-ethylcarbazole with HgI2, an extraordinary supramolecular coordination polymer, [Hg4L2I8]∞, has been prepared. The crystal structures of the ligand and its coordination polymer were determined by X-ray crystallography, which shows three varied coordination modes especially the rare asymmetric quadruply bridged trinuclear moieties in [Hg4L2I8]∞. Density functional theory (DFT) calculations (ADF) performed on model dimers show the roles of covalent and noncovalent interactions in establishing the three-dimensional architecture.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp810565w