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	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
	Huang, Pin-Wen1,2,3; Wang, Cong-Zhi1,2; Chai, Zhi-Fang1,2,4,5; Shi, Wei-Qun1,2
刊名	Inorganica chimica acta
	2017-07-01
卷号	463页码:20-28
关键词	Metal-loaded liquid scintillator Metal carboxylates Metal diketonates Dft Qtaim
ISSN号	0020-1693
DOI	10.1016/j.ica.2017.04.014
通讯作者	Shi, wei-qun(shiwq@ihep.ac.cn)
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.
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
WOS类目	Chemistry, Inorganic & Nuclear
语种	英语
出版者	ELSEVIER SCIENCE SA
WOS记录号	WOS:000402352500004
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2177406
专题	高能物理研究所
通讯作者	Shi, Wei-Qun
作者单位	1.Chinese Acad Sci, Inst High Energy Phys, Lab Nucl Energy Chem, Beijing 100049, Peoples R China 2.Chinese Acad Sci, Inst High Energy Phys, Key Lab Biomed Effects Nanomat & Nanosafety, Beijing 100049, Peoples R China 3.Zhejiang Univ Water Resources & Elect Power, Hangzhou 310018, Zhejiang, Peoples R China 4.Soochow Univ, Sch Radiol & Interdisciplinary Sci RADX, Suzhou 215123, Peoples R China 5.Soochow Univ, Collaborat Innovat Ctr Radiat Med Jiangsu Higher, Suzhou 215123, Peoples R China
推荐引用方式 GB/T 7714	Huang, Pin-Wen,Wang, Cong-Zhi,Chai, Zhi-Fang,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	Huang, Pin-Wen,Wang, Cong-Zhi,Chai, Zhi-Fang,&Shi, Wei-Qun.(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	Huang, Pin-Wen,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.

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