论文部分内容阅读
固态配位聚合物{[Ag2(bpp)2(H2O)2](chd).9H2O}n(1)(bpp=1,3-二(4-吡啶基)丙烷、H2chd=1,4-环己烷二羧酸)是通过溶液相超声波合成技术获得的,建立在X射线结构分析技术基础上的结构(单斜晶系C2/c空间群,Z=4;晶胞参数a=30.37(2)?,b=9.271(5)?,c=18.89(1)?;β=128.47o;V=4164(4)?3)展现出该化合物捕捉了一条有趣的、由“三叉星”笼状五聚体及D2h构型四聚体水簇交替构成的一维水带,该化合物之所以新奇在于其代表了被认为是不太稳定的笼状水五聚体团簇的晶体学范例.第一性原理的密度涵理论(DFT)计算表明,笼状五聚体及D2h构型四聚体水簇的相互连接对于此类欠稳定水簇的稳定性是有益的.
Solid state coordination polymer {[Ag2 (bpp) 2 (H2O) 2] (chd) .9H2O} n Hexanedicarboxylic acid) was obtained by solution phase ultrasonic synthesis and was based on the X-ray structure analysis technique (monoclinic C2 / c space group, Z = 4; unit cell parameter a = 30.37 ), b = 9.271 (5) ?, c = 18.89 (1) ?; β = 128.47o; V = 4164 (4)? 3) shows that this compound captures an interesting " Cage-like pentamers and D2h-structured tetrameric water clusters, a novelty of this compound is that it represents a crystallographic paradigm for caged water pentameric clusters that are considered to be less stable The density functional theory (DFT) calculations of the first principles show that the interconnection of cage-like pentamers and D2h-structured tetrameric water clusters is beneficial for the stability of such under-stabilized water clusters.