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

Autor:	Hongping Zhou, Xutang Tao, Yu-He Kan, Xiao-Ping Gan, Peng Wang, Wen-Qian Geng, Ling-Xia Zheng, Minhua Jiang, Jie-Ying Wu, Guo-Yi Xu, Jian-Hui Yin, Yupeng Tian
Rok vydání:	2009
Předmět:	chemistry.chemical_classification chemistry.chemical_compound Crystallography chemistry Coordination polymer Computational chemistry Ligand Covalent bond Supramolecular chemistry Non-covalent interactions Density functional theory Crystal structure Physical and Theoretical Chemistry
Zdroj:	The Journal of Physical Chemistry A. 113:2584-2590
ISSN:	1520-5215 1089-5639
Popis:	By combining a large pi-conjugated bidentate ligand L: 3,6-dipyrazole-N-ethylcarbazole with HgI(2), an extraordinary supramolecular coordination polymer, [Hg(4)L(2)I(8)](infinity), 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 [Hg(4)L(2)I(8)](infinity). Density functional theory (DFT) calculations (ADF) performed on model dimers show the roles of covalent and noncovalent interactions in establishing the three-dimensional architecture.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e80a4daee08f294cbd8368e09f6f202d https://doi.org/10.1021/jp810565w Zobrazit plný text záznamu