Containing Ligand Rare Earth Heteropoly Complexes Synthesis, Properties, And Theoretical Calculations

In this paper, the complexes of Lanthanide Heteropoly Tungstosilicate contained Glycine were synthesized and characterized by element analysis.. 1k.. UV.. 慛MR.. 憕 C NMR.. TG-DTG.. X-ray analysis.. polarography-. CV and conductance. Their possible formula was K7H3[(039W,,Si)RE(Gly)3RE(SiW,1039)] 91-120 (RE=La ,Pr, Nd, Sm, Eu, Gd, Tb, Dy, Y; G1yNHPCH2COO), and their possible structure was determined. The single crystal of (C3H7NO)6ErH(SiW,204o) 6H20 was obtained, its cell parameter was a= 13.1506 A, b13.9490 A, c17.9204 A, ~ =900, 13 = 900, .y 900, z=4 and was characterized by element analysis.. 1k.. UV.. 慔 NMR.. ?C NMR ..TG-DTG. Using the first principle Density Functional Theory coupled with Discrete Variational Method (DFT-DVM), we studied the electionic structures and physical chemistry properties of series of a -Keggin structure heteropoly tungtosilicates and their Lanthanide complexes. According to the caculations , we discussed the stabilities and catalytic abilities of them. We also discussed the reaction s possibility of our complexes synthese, put forward its possible reaction mechanism and forecast its catalytic ability.