| 乙异羟肟酸与U、Np、Pu配合物的结构和热力学性质的密度泛函理论研究 |
| |
| 引用本文： | 吕洪彬,左臣,晏太红,郑卫芳.乙异羟肟酸与U、Np、Pu配合物的结构和热力学性质的密度泛函理论研究[J].核化学与放射化学,2016,38(6):342-346. |
| |
| 作者姓名： | 吕洪彬 左臣 晏太红 郑卫芳 |
| |
| 作者单位： | 中国原子能科学研究院 放射化学研究所，北京102413 |
| |
| 摘 要： | 采用密度泛函理论(DFT),在B3LYP/RECP/6-31G(d,p)水平对U(Ⅵ)、U(Ⅳ)、Np(Ⅳ)、Pu(Ⅳ)与乙异羟肟酸(AHA)摩尔比为1∶1和1∶2配合物的结构和热力学参数进行了研究。结构计算发现,M-O键键长随原子序数增加而减短,对配合物进行自然轨道分析(NBO)发现,M和AHA的摩尔比为1∶1的配合物中M-O键是明显的离子键,共价成分很少,在1∶2配合物中M-O键共价成分增加。对配位反应的热力学参数进行计算发现,金属离子与AHA配合物的稳定性依次为Pu(Ⅳ)Np(Ⅳ)U(Ⅳ)U(Ⅵ),理论计算结果与实验测量得到的稳定常数顺序一致。
|
| 关 键 词： | 乙异羟肟酸 密度泛函理论 铀 镎 钚 |
Density Functional Theoretical Analysis of Complexes of AHA and U,Np and Pu |
| |
| LU Hong-bin,ZUO Chen,YAN Tai-hong,ZHENG Wei-fang.Density Functional Theoretical Analysis of Complexes of AHA and U,Np and Pu[J].Journal of Nuclear and Radiochemistry,2016,38(6):342-346. |
| |
| Authors: | LU Hong-bin ZUO Chen YAN Tai-hong ZHENG Wei-fang |
| |
| Affiliation: | China Institute of Atomic Energy, P. O. Box 275(26), Beijing 102413, China |
| |
| Abstract: | The geometry and thermodynamic properties of complexes of acetohydroxamic acid (AHA)and U,Np and Pu (1∶1 and 2∶1)were studied by using density functional theory (DFT)at B3LYP/RECP/6-31G(d,p)level.The structure studies show the shortening of M-O bond in complexes along with the increasement of atomic number.NBO analysis show the M-O bonds in the complexes with the mole ratio 1∶1 of M and AHA are representative ionic bonds.However,the M-O bonds in 1∶2 complexes are partial covalent bond compo-nents.Thermodynamic property studies reveal the order of the stability of metal AHA comple-xes is Pu(Ⅳ)>Np(Ⅳ)>U(Ⅳ)>U(Ⅵ).The experiment results are agreement with the theoretical studies. |
| |
| Keywords: | acetohydroxamic acid density functional theory uranium neptunium plutonium |
| 本文献已被 CNKI 万方数据 等数据库收录！ |
| 点击此处可从《核化学与放射化学》浏览原始摘要信息 |
|
点击此处可从《核化学与放射化学》下载全文 |
|
