ONIOM Study for Selectivity of Extractants for Extraction of Rare-Earth Metals

被引：6

作者：

Dash, Swagatika ^{[1
,2
]}

Mohanty, Swati ^{[1
]}

机构：

[1] CSIR, Inst Minerals & Mat Technol, Bhubaneswar 751013, Orissa, India

[2] Acad Sci & Innovat Res, Ghaziabad 201002, India

来源：

CHEMICAL ENGINEERING & TECHNOLOGY | 2018年 / 41卷 / 09期

关键词：

Computational chemistry; Extractants; Molecular modeling; ONIOM; Rare-earth metals; HIV-1; REVERSE-TRANSCRIPTASE; MOLECULAR-MECHANICS CALCULATIONS; SOLVENT-EXTRACTION; LANTHANIDE COMPLEXES; BINDING-SITE; DENSITY; EXCHANGE; LIGANDS;

D O I：

10.1002/ceat.201700560

中图分类号：

TQ [化学工业];

学科分类号：

0817 ;

摘要：

A hybrid molecular modelling technique, the ONIOM method, has been used to study the selectivity of various extractants for the extraction of La3+ and Nd3+. MM calculations have been done for the environmental system, whereas DFT calculation has been carried out for the model system. The total ONIOM energy of the metal-ligand complexes was calculated and the selectivity of La3+ and Nd3+ for D2EPHA, Cyanex 272 as well as PC88A determined based on the interaction energy. The lower energy for Nd complexes compared to La complexes for all three extractants shows preference of Nd over La. The ONIOM calculations infer the stability of the metal complexes in the order of D2EPHA>PC88A>Cyanex 272, which agrees well with the experimental results for both metal ions.

引用

页码：1697 / 1705

页数：9

共 32 条

[1] Solvent extraction separation of La from chloride solution containing Pr and Nd with Cyanex 272 [J].

Banda, Raju ;

Jeon, Ho Seok ;

Lee, Man Seung .

HYDROMETALLURGY, 2012, 121 :74-80

[2] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[3] An investigation of methods for the application of molecular mechanics to lanthanide complexes [J].

Beech, J ;

Drew, MGB ;

Leeson, PB .

STRUCTURAL CHEMISTRY, 1996, 7 (02) :153-165

[4] The ONIOM Method and Its Applications [J].

Chung, Lung Wa ;

Sameera, W. M. C. ;

Ramozzi, Romain ;

Page, Alister J. ;

Hatanaka, Miho ;

Petrova, Galina P. ;

Harris, Travis V. ;

Li, Xin ;

Ke, Zhuofeng ;

Liu, Fengyi ;

Li, Hai-Bei ;

Ding, Lina ;

Morokuma, Keiji .

CHEMICAL REVIEWS, 2015, 115 (12) :5678-5796

[5] Molecular mechanics calculations and the metal ion selective extraction of lanthanoids [J].

Comba, P ;

Gloe, K ;

Inoue, K ;

Kruger, T ;

Stephan, H ;

Yoshizuka, K .

INORGANIC CHEMISTRY, 1998, 37 (13) :3310-3315

[6] EFFECTIVE CORE POTENTIAL METHODS FOR THE LANTHANIDES [J].

CUNDARI, TR ;

STEVENS, WJ .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5555-5565

[7] ENERGY-ADJUSTED ABINITIO PSEUDOPOTENTIALS FOR THE RARE-EARTH ELEMENTS [J].

DOLG, M ;

STOLL, H ;

PREUSS, H .

JOURNAL OF CHEMICAL PHYSICS, 1989, 90 (03) :1730-1734

[8] MOLECULAR MECHANICS CALCULATIONS OF SEVERAL LANTHANIDE COMPLEXES - AN APPLICATION OF THE RANDOM INCREMENTAL PULSE SEARCH [J].

FERGUSON, DM ;

RABER, DJ .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1990, 11 (09) :1061-1071

[9]

Frisch M. J., 2016, Gaussian 16 Rev. B.01

[10] Experimental and computational study of pincer complexes of ruthenium with Py, CO, and N2 Ligands [J].

Gusev, DG ;

Lough, AJ .

ORGANOMETALLICS, 2002, 21 (23) :5091-5099

← 1 2 3 4 →