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Observation of the novel “three-pointed star” cage-like (H_2O)_5cluster in a polymeric solid {[Ag_2(bpp)_2(H_2O)_2](chd)·9H_2O}_n

查看全文 作　　者：LUO [1]GengGeng;XIONG [1]HongBo;FU [2]ZhiYong;DAI [1]JingCao 高影响力作者 机构地区：[1]Institute of Materials Physical Chemistry,Huaqiao University,Xiamen 361021,China;[2]School of Chemistry and Chemical Engineering South China University of Technology,Guangzhou 510640,China高影响力机构 出　　处：《Science China Chemistry》索引2012年第55卷第10期,共11页高影响力期刊 基　　金：supported by the National Natural Science Foundation of China (50971063);the Natural Science Foundation of Fujian Province (2003F006, 2010J01042, 2011J01047);the Scientific Research Foundation for the Returned Overseas Chinese Scholars, State Education Ministry of China;the Startup Package Funding of Huaqiao University (10BS210) for supporting 摘　　要：Coordination polymeric solid, {[Ag 2 (bpp) 2 (H 2 O) 2 ](chd)·9H 2 O} n (1) (bpp = 1,3-bis(4-pyridyl) propane, H 2 chd = 1,4-cyclo-hexanedicarboxylic acid), has been obtained by the solution phase ultrasonic synthesis techniques. The structure established through X-ray structural analysis shows that the compound traps an interesting 1D water tape built by the alternating 'three-pointed star' cage-like pentameric and D 2h tetrameric clusters (C2/c, Z = 4; a = 30.37(2) , b = 9.271(5) , and c = 18.89(1) ; β = 128.47°; V = 4164(4) 3 ). The novelty of the present complex is the rarely crystallographic example of the cage-shaped water pentamer, which is usually ascribed to a less-stable species. A first-principle density functional theory (DFT) calculation demonstrates that the interconnectivity between cage-like pentamers and D 2h tetramers is beneficial for contribution to the structural stabilization of these less-stable water cluster species. 关 键 词：聚合物固体 CHD 笼状 小说 密度泛函理论 结构稳定 结构分析 合成技术
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