title: Various unique coordination patterns of Hg and DFT calculations to determine the formation of a 3-D supramoleculer framework by covalent and noncovalent interactions.
abstract: 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.
authors.affiliation: Department of Chemistry, Anhui University, 230039 Hefei, People's Republic of China. zhpzhp@263.net
authors.forename: Hong-Ping
authors.initials: HP
authors.lastname: Zhou
authors.forename: Peng
authors.initials: P
authors.lastname: Wang
authors.forename: Ling-Xia
authors.initials: LX
authors.lastname: Zheng
authors.forename: Wen-Qian
authors.initials: WQ
authors.lastname: Geng
authors.forename: Jian-Hui
authors.initials: JH
authors.lastname: Yin
authors.forename: Xiao-Ping
authors.initials: XP
authors.lastname: Gan
authors.forename: Guo-Yi
authors.initials: GY
authors.lastname: Xu
authors.forename: Jie-Ying
authors.initials: JY
authors.lastname: Wu
authors.forename: Yu-Peng
authors.initials: YP
authors.lastname: Tian
authors.forename: Yu-He
authors.initials: YH
authors.lastname: Kan
authors.forename: Xu-Tang
authors.initials: XT
authors.lastname: Tao
authors.forename: Min-Hua
authors.initials: MH
authors.lastname: Jiang