Computer-Aided Molecular Design of Bis-phosphine Oxide Lanthanide Extractants [electronic resource]
Computer-Aided Molecular Design; Bis-Phosphine Oxide; Organophosphorus Extractant; Anomalous Aryl Strengthening Effect; Rare Earth Elements; Lanthanides; B3lyp; Mm3; Hostdesigner.
Saved in:
| Online Access: |
Online Access (via OSTI) |
|---|---|
| Corporate Author: | |
| Format: | Government Document Electronic eBook |
| Language: | English |
| Published: |
Washington, D.C. : Oak Ridge, Tenn. :
United States. Department of Energy. Office of Energy Efficiency and Renewable Energy ; distributed by the Office of Scientific and Technical Information, U.S. Department of Energy,
2016.
|
| Subjects: |
| Summary: | Computer-Aided Molecular Design; Bis-Phosphine Oxide; Organophosphorus Extractant; Anomalous Aryl Strengthening Effect; Rare Earth Elements; Lanthanides; B3lyp; Mm3; Hostdesigner. |
|---|---|
| Abstract: | Computer-aided molecular design and high-throughput screening of viable host architectures can significantly reduce the efforts in the design of novel ligands for efficient extraction of rare earth elements. Here, this paper presents a computational approach to the deliberate design of bis-phosphine oxide host architectures that are structurally organized for complexation of trivalent lanthanides. Molecule building software, HostDesigner, was interfaced with molecular mechanics software, PCModel, providing a tool for generating and screening millions of potential R<sub>2</sub>(O)P-link-P(O)R<sub>2</sub> ligand geometries. The molecular mechanics ranking of ligand structures is consistent with both the solution-phase free energies of complexation obtained with density functional theory and the performance of known bis-phosphine oxide extractants. For the case where link is -CH<sub>2</sub>-, evaluation of the ligand geometry provides the first characterization of a steric origin for the anomalous aryl strengthening effect. In conclusion, the design approach has identified a number of novel bis-phosphine oxide ligands that are better organized for lanthanide complexation than previously studied examples. |
| Item Description: | Published through SciTech Connect. 02/17/2016. Inorganic Chemistry 55 12 ISSN 0020-1669 AM. Billy W. McCann; Nuwan De Silva; Theresa L. Windus; Mark S. Gordon; Bruce A. Moyer; Vyacheslav S. Bryantsev; Benjamin P. Hay. |
| Physical Description: | p. 5787-5803 : digital, PDF file. |