Theoretical insights into selective separation of trivalent actinide and lanthanide by ester and amide ligands based on phenanthroline skeleton

Dalton Transactions : an International Journal of Inorganic Chemistry
Cui WangWei-Qun Shi

Abstract

Phenanthroline based ligands have shown potential performance for partitioning trivalent actinides from lanthanides. In this work, we have explored four ester and amide ligands based on the phenanthroline skeleton and elucidated the separation mechanism between Am(iii) and Eu(iii) ions. The molecular geometries and extraction reactions of the metal-ligand complexes were modeled by using scalar-relativistic density functional theory. The results show that the amide based ligands have stronger coordination ability with the metal ions than the corresponding ester based ligands. According to the thermodynamic results, ligands N,N'-diethyl-N,N'-ditolyl-2,9-diamide-1,10-phenanthroline (L2) and N,N'-(1,10-phenanthroline-2,9-diyl)bis(N-ethyl-P-methyl-N-(p-tolyl)phosphinic amide) (L4) appear to have the strongest complexing ability, which is supported by the result of electrostatic potential (ESP) and the M-OL bond orders. Moreover, ligand L2 has excellent selectivity for Am(iii)/Eu(iii) among the four ligands. Additionally, the bonding properties between the metal ions and the ligands reveal that the Am(iii)/Eu(iii) selectivity stems from the Am-N bonds with more covalent character, which is supported by the analysis of the hardness of...Continue Reading

References

Jun 15, 1986·Physical Review. B, Condensed Matter·J P Perdew
Jan 14, 1966·Science·R G Pearson
Sep 3, 2009·The Journal of Physical Chemistry. a·Richard F W Bader
Oct 19, 2010·Inorganic Chemistry·Xiaoyan CaoMichael Dolg
Jul 21, 2011·Journal of the American Chemical Society·Frank W LewisJean-Pierre Simonin
Dec 3, 2011·Inorganic Chemistry·Michael SteppertClemens Walther
Dec 14, 2011·Journal of Computational Chemistry·Tian Lu, Feiwu Chen
Aug 8, 2012·Inorganic Chemistry·Michael J HudsonFrank W Lewis
Oct 25, 2012·Chemical Society Reviews·Robert D Hancock
Aug 27, 2013·Inorganic Chemistry·Charles de SahbBenjamin P Hay
Oct 5, 2013·Dalton Transactions : an International Journal of Inorganic Chemistry·Michele GallettaMario Mariani
Nov 25, 2014·Dalton Transactions : an International Journal of Inorganic Chemistry·Debashree MannaTapan K Ghanty
Apr 1, 2015·Dalton Transactions : an International Journal of Inorganic Chemistry·Vyacheslav S Bryantsev, Benjamin P Hay
Apr 16, 2015·Dalton Transactions : an International Journal of Inorganic Chemistry·Yanqiu YangLinfeng Rao
Sep 4, 2015·Dalton Transactions : an International Journal of Inorganic Chemistry·Han WuWei-Qun Shi
Jul 13, 2017·Journal of the American Chemical Society·Robert G SurbellaChristopher L Cahill
Nov 8, 2017·Chemical Society Reviews·Andrea LeonciniWillem Verboom
Jan 27, 2018·Dalton Transactions : an International Journal of Inorganic Chemistry·Hong-Bo ZhaoQing-Jiang Pan
Nov 14, 2018·Chemical Communications : Chem Comm·Weiyu XieZhigang Wang

❮ Previous
Next ❯

Software Mentioned

Gaussian
QTAIM
Multiwfn
COSMO
MO

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.