A density functional theory study of the competitive complexation of pyridine against H2O and Cl−− to Cm3+ and Ce4+
A density functional theory study of the competitive complexation of pyridine against H2O and Cl−− to Cm3+ and Ce4+
复制标题
吡啶与H2O和Cl−−竞争络合成Cm3+和Ce4+的密度泛函理论研究
DOI：
10.1515/ract-2014-2114
复制
发表时间：
2014
影响因子：
1.8
通讯作者：
Dongqi Wang
中科院分区：
文献类型：
--
作者：
Zhuxian Wang;Taiwei Chu;Z. Chai;Dongqi Wang
Abstract Density functional theory was used to study the coordination of Cm3+ and Ce4+ with pridine (Py), water (H2O) and chloride anion (Cl−). The competitive coordination of Cl− and Py was investigated to simulate the ligand exchange between Cl− and Py at high concentration of hydrochloric acid (HCl), where Cm3+ and Ce4+ may exist in the form of [CmCl6]3− and [CeCl6]2−, while that of water and Py to simulate the process at low concentration or without the presence of Cl−. The calculations show that Ce4+ has higher affinity to Py than Cm3+ in the absence of Cl−, while it binds much more weakly at high concentration of HCl. This is consistent with experimental data that at high concentration of HCl, Ce4+ has much shorter retention time than Cm3+ using tertiary pyridine resin (TPR). In view of the strengthening of M-Cl and the weakening of M-OW at bonds upon the coordination of Py, we conclude that the distinct coordination abilities of the three ligands to Ce4+ and Cm3+ are due to different strengths of the inner-shell electrostatic interaction between the ligands and the central metal ions.
一种使用三级吡啶树脂将三价锕系元素与镧系元素分离的新型色谱分离技术
DOI：
--
发表时间：
2005
期刊：
Progress in Nucl. Energy 47・1-4
影响因子：
--
作者：
Atsushi Ikeda;Tatsuya Suzuki;Masao Aida;Yasuhiko Fujii;Toshiaki Mitsugashira;Mitsuo Hara;Masaki Ozawa
通讯作者：
Masaki Ozawa
使用三级吡啶树脂从辐照燃料中分离核素，
DOI：
--
发表时间：
2006
期刊：
2nd Inter, COE-INES International Symposium, Yokohama, Japan 2006
影响因子：
--
作者：
Tatsuya Suzuki;Yasuhiko Fujii;Shin-ichi Koyama;Masaki Ozawa
通讯作者：
Masaki Ozawa