| 对苯乙炔苯丙二酮类稀土配体的理论研究 |
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| 引用本文： | 张玉. 对苯乙炔苯丙二酮类稀土配体的理论研究[J]. 稀土, 2010, 31(2) |
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| 作者姓名： | 张玉 |
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| 作者单位： | 内蒙古科技大学,包头师范学院,化学学院,内蒙古,包头,014030 |
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| 摘 要： | 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。
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| 关 键 词： | 对苯乙炔苯丙二酮 稀土 配体 RHF法 |
Theory Study on a Kind of Rare Earth Ligands of the p-Acetylene Phenyl Propanediones |
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| ZHANG Yu. Theory Study on a Kind of Rare Earth Ligands of the p-Acetylene Phenyl Propanediones[J]. Chinese Rare Earths, 2010, 31(2) |
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| Authors: | ZHANG Yu |
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| Affiliation: | ZHANG Yu(College of Chemistry,Baotou Teacher's College,Inner Mongolia University of Science , Technology,Baotou 014030,China) |
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| Abstract: | 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. |
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| Keywords: | p-acetylene phenyl propanedione the rare earth ligand RHF method |
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