RbCN3H4: the first structurally characterized salt of a new class of guanidinate compounds.
RbCN3H4: the first structurally characterized salt of a new class of guanidinate compounds.
复制标题
RbCN3H4：第一个具有结构特征的新型胍酸盐化合物的盐。
作者：
V. Hoepfner;R. Dronskowski
以胍和氢化铷为原料，合成了胍酸铷RbCN（3）H（4），并用X射线粉末衍射（PXRD）测定了其晶体结构。RbCN（3）H（4）晶体属于正交晶系空间群Pnma（No.62），每个晶胞有四个分子式单元。胍基阴离子以沿着B轴的双链排列，几乎彼此垂直地堆叠以形成三维网络。由11个N原子配位的铷阳离子沿B轴沿着以锯齿形图案占据网络的空位。由于CN（3）核的PXRD结构清楚地表明了N原子官能团和H原子位置的位置，因此后者的空间参数是由Perdew-Burke-Ernzerhof广义梯度近似（GGA-PBE）密度泛函理论计算确定的。在红外光谱中可以观察到相应的ν（NH）伸缩模，RbCN（3）H（4）的体积化学反映了盐相的有效堆积。
Rubidium guanidinate, RbCN(3)H(4), was synthesized from guanidine and rubidium hydride, and the crystal structure was determined from powder X-ray diffraction (PXRD) data. RbCN(3)H(4) crystallizes in the orthorhombic space group Pnma (No. 62) with four formula units per cell. The guanidinate anions are arranged in double chains running along the b axis, stacked almost perpendicularly to each other to form a three-dimensional network. The rubidium cations, coordinated by 11 N atoms, occupy the vacancies of the network in a zigzag motif along the b axis. Because the PXRD structure of the CN(3) core clearly indicates the N-atom functionalities and the location of the H-atom positions, the latter spatial parameters were determined from Perdew-Burke-Ernzerhof generalized gradient approximation (GGA-PBE) density functional theory calculations. The corresponding ν(NH) stretching modes can be observed in the IR spectrum, and the volume chemistry of RbCN(3)H(4) mirrors the efficient packing of the saltlike phase.