4.5 Article

Does the length of the alkyl chain affect the complexation and selectivity of phenanthroline-derived phosphonate ligands?-Answers from DFT calculations

Related references

Note: Only part of the references are listed.
Article Chemistry, Inorganic & Nuclear

Unfolding the Extraction and Complexation Behaviors of Trivalent f-Block Elements by a Tetradentate N,O-Hybrid Phenanthroline Derived Phosphine Oxide Ligand

Lei Xu et al.

Summary: The tetradentate N,O-hybrid 2,9-bis(diphenylphosphine oxide)-1,10-phenanthroline (Ph-2-BPPhen) ligand showed high extraction ability for trivalent f-block elements, particularly Am(III) and Eu(III), making it a promising candidate for nuclear waste treatment.

INORGANIC CHEMISTRY (2021)

Article Chemistry, Multidisciplinary

Comparative Investigation into the Complexation and Extraction Properties of Tridentate and Tetradentate Phosphine Oxide-Functionalized 1,10-Phenanthroline Ligands toward Lanthanides and Actinides

Lei Xu et al.

Summary: Two new phosphine oxide-functionalized 1,10-phenanthroline ligands, L-1 and L-2, were synthesized and studied for their coordination with trivalent actinides and lanthanides. Different complexation mechanisms and stability constants were elucidated using various analytical methods. L-1 exhibited strong extraction ability for Am-III and Eu-III, while L-2 showed minimal extraction due to its high hydrophilicity. The structures and bonding natures of the formed complex species were analyzed using DFT calculations.

CHEMISTRY-A EUROPEAN JOURNAL (2021)

Article Chemistry, Inorganic & Nuclear

Influence of a N-Heterocyclic Core on the Binding Capability of N,O-Hybrid Diamide Ligands toward Trivalent Lanthanides and Actinides

Ruixue Meng et al.

Summary: N,O-hybrid diamide ligands with N-heterocyclic skeletons show promising extractant properties for selective actinide separation over lanthanides in highly acidic solutions. In this study, three mixed diamide ligands were synthesized and their complexation behaviors with lanthanides and actinides were investigated. The stability of complexes, as well as the solid-state structures of 1:1 complexes, were determined, providing insights into designing more efficient ligands for trivalent actinide separation.

INORGANIC CHEMISTRY (2021)

Article Chemistry, Physical

Theoretical evaluation of mixed N-, O- donor based TMPhenDA ligand in selective complexation with actinide (III) ions over lanthanide (III) ions

Raju Lipin et al.

Summary: Through computational investigation, it is found that the new efficient ligand TMPhenDA shows preferential selectivity towards trivalent actinides An(III) over lanthanides Ln(III), with stronger binding capabilities to the An(III) ions compared to the lanthanide ions.

JOURNAL OF MOLECULAR LIQUIDS (2021)

Article Chemistry, Multidisciplinary

Separation of americium from europium using 3,3-dimethoxy-phenyl-bis-1,2,4-triazinyl-2,6-pyridine

Talon G. Hill et al.

SEPARATION SCIENCE AND TECHNOLOGY (2018)

Article Chemistry, Multidisciplinary

Revisiting complexation thermodynamics of transplutonium elements up to einsteinium

Morgan P. Kelley et al.

CHEMICAL COMMUNICATIONS (2018)

Article Chemistry, Inorganic & Nuclear

Theoretical Insights into Preorganized Pyridylpyrazole-Based Ligands toward the Separation of Am(III)/Eu(III)

Xiang-He Kong et al.

INORGANIC CHEMISTRY (2018)

Article Chemistry, Physical

C-F bond breaking by bare actinide monocations in the gas phase: a relativistic DFT study

Farida Kias et al.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2017)

Article Chemistry, Multidisciplinary

Thermodynamic Considerations of Covalency in Trivalent Actinide-(poly)aminopolycarboxylate Interactions

Jessica A. Drader et al.

SOLVENT EXTRACTION AND ION EXCHANGE (2016)

Article Chemistry, Multidisciplinary

1,10-Phenanthroline-2,9-dicarboxamides as ligands for separation and sensing of hazardous metals

M. Alyapyshev et al.

RSC ADVANCES (2016)

Article Chemistry, Inorganic & Nuclear

Theoretical insights into the separation of Am(III) over Eu(III) with PhenBHPPA

Han Wu et al.

DALTON TRANSACTIONS (2015)

Article Multidisciplinary Sciences

Electrochemical oxidation of 243Am(III) in nitric acid by a terpyridyl-derivatized electrode

Christopher J. Dares et al.

SCIENCE (2015)

Article Chemistry, Multidisciplinary

NMR and TRLFS studies of Ln(III) and An(III) C5-BPP complexes

Christian Adam et al.

CHEMICAL SCIENCE (2015)

Article Chemistry, Multidisciplinary

1,10-Phenanthroline and Non-Symmetrical 1,3,5-Triazine Dipicolinamide-Based Ligands For Group Actinide Extraction

Julia Bisson et al.

CHEMISTRY-A EUROPEAN JOURNAL (2014)

Article Chemistry, Multidisciplinary

Observation of an all-boron fullerene

Hua-Jin Zhai et al.

NATURE CHEMISTRY (2014)

Article Chemistry, Inorganic & Nuclear

Do QTAIM metrics correlate with the strength of heavy element-ligand bonds?

Abigail R. E. Mountain et al.

DALTON TRANSACTIONS (2013)

Article Chemistry, Multidisciplinary

An efficient method for computing the QTAIM topology of a scalar field: The electron density case

Juan I. Rodriguez

JOURNAL OF COMPUTATIONAL CHEMISTRY (2013)

Article Chemistry, Physical

On the Nature of Hypercoordination in Dihalogenated Perhalocyclohexasilanes

Swaminathan Angeline Vedha et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2013)

Article Engineering, Chemical

Alternatives to HDEHP and DTPA for Simplified TALSPEAK Separations

Jenifer C. Braley et al.

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2012)

Article Chemistry, Multidisciplinary

Studies of a Solvent for GANEX Applications Containing CyMe4-BTBP and DEHBA in Cyclohexanone

Emma Aneheim et al.

SEPARATION SCIENCE AND TECHNOLOGY (2012)

Article Chemistry, Multidisciplinary

Highly Efficient Separation of Actinides from Lanthanides by a Phenanthroline-Derived Bis-triazine Ligand

Frank W. Lewis et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2011)

Article Chemistry, Multidisciplinary

Substituent effects on BTP's basicity and complexation properties with Ln(III) lanthanide ions

G. Benay et al.

NEW JOURNAL OF CHEMISTRY (2011)

Article Chemistry, Multidisciplinary

A TBP/BTBP-based GANEX Separation ProcessPart 2: Ageing, Hydrolytic, and Radiolytic Stability

Emma Aneheim et al.

SOLVENT EXTRACTION AND ION EXCHANGE (2011)

Article Chemistry, Multidisciplinary

Covalency in Ce-IV and U-IV Halide and N-Heterocyclic Carbene Bonds

Polly L. Arnold et al.

CHEMISTRY-A EUROPEAN JOURNAL (2010)

Article Chemistry, Physical

Analyzing molecular static linear response properties with perturbed localized orbitals

Jochen Autschbach et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Article Chemistry, Multidisciplinary

A TBP/BTBP-based GANEX Separation Process. Part 1: Feasibility

Emma Aneheim et al.

SOLVENT EXTRACTION AND ION EXCHANGE (2010)

Article Chemistry, Physical

A high performance grid-based algorithm for computing QTAIM properties

Juan I. Rodriguez et al.

CHEMICAL PHYSICS LETTERS (2009)

Article Chemistry, Multidisciplinary

Optimized slater-type basis sets for the elements 1-118

E Van Lenthe et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)

Review Chemistry, Multidisciplinary

Chemistry with ADF

G te Velde et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2001)