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  

作　　者：LUO GengGeng XIONG HongBo FU ZhiYong DAI JingCao 

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

出　　处：《Science China Chemistry》2012年第10期2104-2114,共11页中国科学（化学英文版）

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.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：water cluster water pentamer CAGE-LIKE HOST DFT 

分 类 号：TQ320.1[化学工程—合成树脂塑料工业] TS262.5[轻工技术与工程—发酵工程]