对苯乙炔苯丙二酮类稀土配体的理论研究

Theory Study on a Kind of Rare Earth Ligands of the p-Acetylene Phenyl Propanediones

采用RHF法就对苯乙炔苯丙二酮类稀土配体进行了理论计算,得到了它们的结构、基态能量、原子电荷、原子间距、轨道能级等。结果表明,1-环戊二烯-3-(p-对苯乙炔苯基)-1,3-丙二酮和1-噻吩基-3-(p-对苯乙炔苯基)-1,3-丙二酮可与稀土离子形成更为稳定的发光配位化合物。

A kind of the rare earth ligands of p-acetylene phenyl propanedione has been calculated with RHF method.Their structures,basic state energies,atomic charges,atomic distances and the orbital energy levels etc.have been obtained.As a result,1-cyclopentadienyl-3-（p-phenylacetylenebenzyl）-1,3-propanedione and 1-thiophene-3-（p-phenylacetylene-benzyl）-1,3-propanedione can form the more stable luminous ligand compounds with the rare earth ions.