A study of substituted 1,10-phenanthroline compounds

Hawkins, C. J.; Duewell, H; Pickering, W.F.

doi:10.1016/s0003-2670(01)81557-9

Cited by 11 publications

(7 citation statements)

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“…Corrected temperature trends in p K a values of carboxylic acids from the continuum solvation model and their comparison with available literature data in the 273–393 K temperature range (experimental references − ,,,− ).…”

Section: Resultsmentioning

confidence: 99%

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Modeling Temperature Dependency of Ionization Constants of Amino Acids and Carboxylic Acids

2013

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The temperature sensitivity of pK(a) values for a data set of 10 amino acids and 5 carboxylic acids is studied using PCM and SM8T continuum solvation models coupled with density functional theoretical calculations at the B3LYP/6-311++G(d,p) level of theory. The data set of amino acids was chosen on the basis of their potential to be solvents for postcombustion CO2 capture processes and available literature data. Calculated results are compared with experimental data in a temperature range of 273-393 K. Both solvation models predict temperature sensitivity of pK(a) of the amino group of amino acids very nicely. It is observed that the temperature dependencies of pK(a) of the carboxyl group of amino acids and carboxylic acids predicted by these models do not agree well with experimental temperature dependencies of carboxylic acids. This issue is discussed in the context of the basic parametrization of these continuum solvation models.

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Section: Resultsmentioning

confidence: 99%

“…Temperature dependencies of p K a values calculated by employing the thermodynamic cycle are compared with available experimental data. ,− …”

Section: Methodsmentioning

confidence: 99%

Modeling Temperature Dependency of Ionization Constants of Amino Acids and Carboxylic Acids

2013

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“…The lead salt of diethyldithiocarbamate has been proposed as a specific reagent for copper (3). The dihydroxylamine salt of dihydroxymaleic acid is claimed to be specific in its reaction with traces of titanium (IV) (193), and six derivatives of 1,10phenanthroline have been prepared, and the complexes they form with iron(II) have been studied (67). A fundamental study of the reaction between 2,2',4'trihydroxyazobenzene -5 -sulfonic acid and zirconium has been carried out (52), and similar fundamental studies have been made of the sulfonic acid derivatives of 1,10 phenanthroline and their reactions with iron(II) (25).…”

Section: Korenman Andmentioning

confidence: 99%

Inorganic Microchemistry

West¹

1962

Anal. Chem.

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“…[11] Such a modification on the phenanthroline moiety creates ligands that are 100 times less basic than that of the nonsubstituted phenanthroline derivatives and thus become better ligands for the extraction of elements in highly acidic solutions. [11] Using DFT calculations, this research tries to understand the complexation capabilities of these ligands towards trivalent Am and Eu ions. Various investigations have been performed to investigate the structural properties of these complexes.…”

Section: Introductionmentioning

confidence: 99%

Complexation of N‐Heterocyclic Substituted 1,10‐Phenanthroline‐2,9‐diamide with Am³⁺/Eu³⁺ Ions for Nuclear Waste Water Treatment

Ebenezer

Solomon

2022

ChemistrySelect

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Designing organic ligands is a popular strategy in removing hazardous radioactive substances from nuclear wastewater which has been a major environmental concern. In this regard, a new family of alicyclic substituted 1, 10-phenanthroline-2, 9diamide ligands has been reported recently for efficient extraction of Am 3 + over Eu 3 + ions. Thus, a series of 1, 10phenanthroline-2, 9-diamide ligands with heterocyclic substituents (Pyrrolidine, Piperidine, Pyrrole and Dihydropyridine) and their 1 : 1 complexes (ML(NO 3 ) 3 ) have been considered for this investigation to understand the role of substitution of heterocycles in selective extraction process in nuclear waste management. An attempt has been made to unveil the complexation behaviour of these ligands with Am 3 + and Eu 3 + ions from DFT calculations. Electronic structure, Mulliken Population Analysis, Bond Order Analysis, QTAIM (Quantum Theory of Atoms in Molecules) Analysis, and EDA (Energy Decomposition Analysis) were all performed. We addressed the feasibility of ML(NO 3 ) 3 complex formation from thermodynamics perspective where Pyrrolidine moiety has been found to show highest selectivity for Am 3 + ion. MÀ O bonds contribute more to the coordinating ability of the ligands than MÀ N bonds in each complex, according to the findings. Orbital interactions hold the key between M(NO 3 ) 3 and the ligand in stabilizing the complexes. The weak covalent character of Metal-Ligand bonds is addressed from QTAIM analysis. In short, this study offers guidelines to use heterocycles efficiently to design better ligands for selective partitioning of trivalent Am over Eu ions in the spent nuclear fuel processing.

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A study of substituted 1,10-phenanthroline compounds

Cited by 11 publications

References 9 publications

Modeling Temperature Dependency of Ionization Constants of Amino Acids and Carboxylic Acids

Modeling Temperature Dependency of Ionization Constants of Amino Acids and Carboxylic Acids

Inorganic Microchemistry

Complexation of N‐Heterocyclic Substituted 1,10‐Phenanthroline‐2,9‐diamide with Am³⁺/Eu³⁺ Ions for Nuclear Waste Water Treatment

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A study of substituted 1,10-phenanthroline compounds

Cited by 11 publications

References 9 publications

Modeling Temperature Dependency of Ionization Constants of Amino Acids and Carboxylic Acids

Modeling Temperature Dependency of Ionization Constants of Amino Acids and Carboxylic Acids

Inorganic Microchemistry

Complexation of N‐Heterocyclic Substituted 1,10‐Phenanthroline‐2,9‐diamide with Am3+/Eu3+ Ions for Nuclear Waste Water Treatment

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Complexation of N‐Heterocyclic Substituted 1,10‐Phenanthroline‐2,9‐diamide with Am³⁺/Eu³⁺ Ions for Nuclear Waste Water Treatment