Structure—activity relationships for hydroxyoxime metal extractants

Voelkel, Adam; Szymanowski, J.

doi:10.1002/jctb.280560311

Cited by 9 publications

(1 citation statement)

References 38 publications

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“…Thus, a regression model based on charge parameters (a sum of the point charges on atoms of amidic function) and calculated association energy of the metal-ligand complexes has been used by Rabbe et al [14] to model the partition coefficient of the uranyl cation extracted by monoamides. Voelkel and Szymanowski [15] applied the distance-based topological indexes and connectivity indexes to build QSPR models for the partition data of Cu extracted by various homologues of hydroxyoximes. Yoshizuka et al [16,17] have obtained a relationship linking relative extractability of a lanthanide cation with respect to La(III), and the difference between related complexation strain energies.…”

Section: Introductionmentioning

confidence: 99%

Computer-aided design of new metal binders

Varnek¹,

Fourches²,

Kireeva³

et al. 2008

Radiochimica Acta

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Chemoinformatics / In silico design / Complexation / ExtractionSummary. Chemoinformatics approaches open new opportunities for computer-aided design of new efficient metal binders. Here, we demonstrate performances of ISIDA and COMET software tools to predict stability constants (log K ) of the metal ion/organic ligand complexes in solution and to design in silico new molecules possessing desirable properties. The predictive models for log K of lanthanides complexation in water have been developed. Some new uranyl binders based on monoamides and on phosphoryl-containing podands were suggested theoretically, then synthesized and tested experimentally. Reasonable agreement between experimental uranyl distribution coefficients and theoretically predicted values has been observed.

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Section: Introductionmentioning

confidence: 99%

Computer-aided design of new metal binders

Varnek¹,

Fourches²,

Kireeva³

et al. 2008

Radiochimica Acta

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Structure–basicity relationships for pyridine extractants

Szymanowski¹,

Borowiak‐Resterna²,

Voelkel³

1995

J of Chemical Tech & Biotech

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Topological indices are determined for models of prospective pyridine extractants and the relationships structure–topological index and topological index–pyridine nitrogen basicity are described. The second order valence molecular connectivity index, the Balaban index and the Wiener number are appropriate structural descriptors of pyridine derivatives and, in several cases, permit the pyridine nitrogen basicity to be predicted. The relationships between pKa values and the structural descriptors are given and described.

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Solubility and polarity parameters for pyridinecarboxamides and their complexes with copper(II) as determined by inverse gas chromatography

Voelkel

Borowiak‐Resterna

1996

Journal of Chromatography A

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Structure—activity relationships for hydroxyoxime metal extractants

Cited by 9 publications

References 38 publications

Computer-aided design of new metal binders

Computer-aided design of new metal binders

Structure–basicity relationships for pyridine extractants

Solubility and polarity parameters for pyridinecarboxamides and their complexes with copper(II) as determined by inverse gas chromatography

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