论文标题
一种简单的合成方法，用于生长铜配位聚合物的单晶[CU（C2O4）（4-氨基吡啶）2（H2O）] N及其理论和物理性质研究
A simple synthesis method for growing single crystals of a copper coordination polymer [Cu(C2O4)(4-aminopyridine)2(H2O)]n, and its theoretical and physical properties studies
论文作者
论文摘要
这项工作报告了一种新颖而简单的合成途径，用于使用液 - 液体扩散或层扩散的技术，用于大尺寸的金属有机晶体[Cu（C2O4）（4-氨基吡啶）2（H2O）2（H2O）2（H2O）。单晶X射线衍射测量结果表明，生长的单晶的质量非常好，较小的值1.101适合R. rietveld对在粉末X射线衍射图上进行的细化进行了精炼，这表明R at cripply的少数单晶体显示了很小的r As As 3.45，表明在一批晶体的一批水晶中非常好的晶体质量。具有三个不同基集的密度功能理论产生了单体单元及其振动光谱的优化几何形状。在实验获得的键长，键角，IR频率等之间的比较（B3LYP/LANL2DZ，B3LYP/B3LYP/6-311 ++ G（D，P）基础设置以描述最佳的磁敏感性测量的特性。海森伯格抗铁磁铁。
This work reports on a novel and simple synthetic route for the growth of metal-organic crystal [Cu(C2O4)(4-aminopyridine)2(H2O)]n of large size using the technique of liquid-liquid diffusion or layer diffusion. Single crystal X-ray diffraction measurements revealed a very good quality of the grown single crystals with a small value 1.101 of goodness of fit R. Rietveld refinement done on powder X-ray diffractogram obtained on few single crystals crushed together revealed a very small value of R as 3.45, indicating very good crystal quality in a batch of crystals. Density functional theory with three different basis sets generated the optimized geometry of a monomeric unit as well as its vibrational spectra. Comparison between experimentally obtained bond lengths, bond angles, IR frequencies etc. suggest (B3LYP/LanL2DZ, B3LYP/6-311++ G(d,p) basis set to describe the properties the best. Magnetic susceptibility measurements confirm the metal-organic crystal [Cu(C2O4)(4-aminopyridine)2(H2O)]n to be a very good representation of a spin 1/2 Heisenberg antiferromagnet.
