Bisactinyl halogenated complexes: relativistic density functional theory calculation and experimental synthesis
文献类型：期刊论文
| 作者 | Pan QJ ; Wang YM ; Wang RX ; Wu HY ; Yang WT ; Sun ZM ; Zhang HX |
| 刊名 | rsc advances
 |
| 出版日期 | 2013 |
| 卷号 | 3期号:5页码:1572-1582 |
| 关键词 | URANYL EQUATORIAL COORDINATION CATION-CATION INTERACTIONS X-RAY CHARACTERIZATION CRYSTAL-STRUCTURES HYDROTHERMAL SYNTHESES PENTAVALENT-URANYL MAGNETIC-PROPERTIES AB-INITIO STRUCTURAL CHARACTERIZATION VARIABLE DIMENSIONALITY |
| ISSN号 | 2046-2069 |
| 通讯作者 | pan qj |
| 中文摘要 | relativistic density functional theory was used to explore a series of bisactinyl complexes, [(phen)(an(vi)o(2))(mu(2)-f)(f)](2) (an = u (1), np (2) and pu (3); phen = phenanthroline; mu(2) = doubly bridged), [(phen)((uo2)-o-v)(mu(2)-f)(f)](2)(2-) (4), [(phen)((uo2)-o-vi)(mu(2)-x)(x)](2) (x = cl (5), br (6) and i (7)), [(l)((uo2)-o-vi)(mu(2)-f)(f)](2) (l = bpy (8), 2nh(3) (9) and 2f (10); bpy = 2,2'-bipyridine) and [nh4](4)[(f)(2)((uo2)-o-vi)(mu(2)-f)(f)](2) (11). the effects of varying actinyl ions (uo22+, npo22+ and puo22+), oxidation states of uranium (vi and v) and equatorial ligands (phen -> bpy -> 2nh(3) -> 2f and f -> cl -> br -> i) on the structures and electronic properties of complexes were examined. the calculated distances and bond orders of an=o indicate the partial triple bonding character, and agree with the trends in the an=o stretching vibrational frequencies. the free energies of formation reactions of 1-11 calculated in the aqueous solution demonstrate that 1, 8 and 11 are thermodynamically stable. in this work, we have successfully synthesized 1 and [me2nh2](4)[(f)(2)((uo2)-o-vi)(mu(2)-f)(f)](2) (12), which is represented by theoretical model complex 11. their characterizations of the single crystal x-ray diffraction and infrared are consistent with the calculated results; the measured fine-structured fluorescent emissions were assigned as transitions from the u=o bonding to the u (f) orbital by analyzing the electronic structure and absorption spectra. |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| WOS记录号 | WOS:000313009700040 |
| 公开日期 | 2014-04-18 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/50414]  |
| 专题 | 长春应用化学研究所_长春应用化学研究所知识产出_期刊论文 |
| 推荐引用方式 GB/T 7714 | Pan QJ,Wang YM,Wang RX,et al. Bisactinyl halogenated complexes: relativistic density functional theory calculation and experimental synthesis[J]. rsc advances,2013,3(5):1572-1582. |
| APA | Pan QJ.,Wang YM.,Wang RX.,Wu HY.,Yang WT.,...&Zhang HX.(2013).Bisactinyl halogenated complexes: relativistic density functional theory calculation and experimental synthesis.rsc advances,3(5),1572-1582. |
| MLA | Pan QJ,et al."Bisactinyl halogenated complexes: relativistic density functional theory calculation and experimental synthesis".rsc advances 3.5(2013):1572-1582. |
入库方式： OAI收割
来源：长春应用化学研究所
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