A theoretical study on geometry, bonding nature, and stability of several anhydrous and hydrated In(III), Gd(III) and Yb(III) complexes in liquid scintillator solvents
文献类型：期刊论文
| 作者 | Chai ZF(柴之芳) ; Huang PW(黄品文); Wang CZ(王聪芝); Shi WQ(石伟群); Huang, PW; Wang, CZ; Chai, ZF; Shi, WQ
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| 刊名 | INORGANICA CHIMICA ACTA
 |
| 出版日期 | 2017 |
| 卷号 | 463页码:20-28 |
| ISSN号 | 0020-1693 |
| 关键词 | Metal-loaded liquid scintillator Metal carboxylates Metal diketonates DFT QTAIM |
| DOI | 10.1016/j.ica.2017.04.014 |
| 文献子类 | Article |
| 英文摘要 | The structure, bonding nature, and stability properties of several anhydrous and hydrate In-, Gd-, and Ybcarboxylates (M-CBX) and 13-diketonates (M-BDK) used in neutrino liquid scintillator detectors have been investigated in two liquid scintillator (LS) solvents by density functional theory (DFT). Bonding energy and quantum theory of atoms in molecule (QTAIM) analyses reveal that the order of stability of these complexes is M-acetylacetone (M-ACAC) > M-tetramethyl-heptane-3,5-dionate (M-THD) > M-ethylhexanoate (M-EHA),approximate to M-methyl-valerate (M-MVA) approximate to M-tri-methyl-hexanate (M-TMHA) in LS solvent, while for the same ligand, binding energies increase in the order of Gd-L < Yb-L < In-L, which is inversely related to the metal ionic size. Therefore, In(ACAC)3 with better stability property might be more suitable for neutrino experiments than other metal-complexes. QTAIM study also shows that although electrostatic interaction dominates the metal-ligand bonding in In-, Gd-, and Yb-CBX complexes, some slight covalent character can be found in the In-CBX complexes. Calculated changes of Gibbs free energy (Delta G) of the solvent extraction reactions reveal that the products of the solvent extraction are mainly hydrated compounds. Therefore, more sophisticate method should be used to synthesize anhydrous complexes, which are supposed to have better solubility in LS solvent. The calculated Delta G values of potential dehydration reactions show that only limited types of hydrate Gd- and Yb-complexes can dehydrate in the gas phase at room temperature, while the situation is different in LS solvent. It is expected that our calculations can provide some useful information for future neutrino detection, radiochemical composition study of earth, and some other applications involving neutron capture. (C) 2017 Published by Elsevier B.V. |
| 电子版国际标准刊号 | 1873-3255 |
| WOS关键词 | DENSITY-FUNCTIONAL THEORY ; GAS ELECTRON-DIFFRACTION ; LANTHANIDE(III) COMPLEXES ; MOLECULAR-STRUCTURES ; NEUTRINO DETECTION ; QUANTUM-MECHANICS ; F-ELECTRONS ; METAL-METAL ; LIGANDS ; I-125 |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000402352500004 |
| 源URL | [http://ir.ihep.ac.cn/handle/311005/284968]  |
| 专题 | 高能物理研究所_多学科研究中心 |
| 作者单位 | 中国科学院高能物理研究所 |
| 推荐引用方式 GB/T 7714 | Chai ZF,Huang PW,Wang CZ,et al. A theoretical study on geometry, bonding nature, and stability of several anhydrous and hydrated In(III), Gd(III) and Yb(III) complexes in liquid scintillator solvents[J]. INORGANICA CHIMICA ACTA,2017,463:20-28. |
| APA | 柴之芳.,黄品文.,王聪芝.,石伟群.,Huang, PW.,...&Shi, WQ.(2017).A theoretical study on geometry, bonding nature, and stability of several anhydrous and hydrated In(III), Gd(III) and Yb(III) complexes in liquid scintillator solvents.INORGANICA CHIMICA ACTA,463,20-28. |
| MLA | 柴之芳,et al."A theoretical study on geometry, bonding nature, and stability of several anhydrous and hydrated In(III), Gd(III) and Yb(III) complexes in liquid scintillator solvents".INORGANICA CHIMICA ACTA 463(2017):20-28. |
入库方式： OAI收割
来源：高能物理研究所
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