Effect of the stability of 1,3-bis(diphenylphosphoryl)-2-oxapropane complexes on the separation of lanthanide ions and their detection.

Phosphoryl podands of neutral type with a flexible ethylene glycol chain and diphenylphosphorylmethyl end groups are known for their complexation properties towards various cations. In this work, the complexation process between 1,3-bis(diphenylphosphoryl)-2-oxapropane (L) and lanthanide ions was studied. Namely, the stability constants of lanthanide complexes with L in acetonitrile were estimated by the method of spectrophotometric titration.

Design of phosphoryl containing podands with Li/Na selectivity using machine learning.

In this work we demonstrated, that machine learning opens a way for real design of ligands with required metal ion selectivity. We performed the ensemble QSPR modelling of the Li/Na complexation selectivity and the stability constants for the LiL and NaL complexes of phosphoryl podands in nonaqueous solvent THF/СНCl (4:1 v/v). The models were built and cross-validated using MLR with the ISIDA QSPR program and SVM with the libSVM package.

Synthesis, Complexation Properties, and Evaluation of New Aminodiphosphonic Acids as Vector Molecules for Ga Radiopharmaceuticals.

Two new aminodiphosphonic acids derived from salicylic acid and its phosphonic analogue were prepared through a simple and efficient synthesis. 2-[(2-Amino-2,2-diphosphono)ethyloxy]-benzoic acid and 2-[(2-amino-2,2-diphosphono)ethyloxy]-5-ethyl-phenylphosphonic acid were evaluated for their applicability as Ga binding bone-seeking agents. Protonation constants of and and stability constants of the Ga complexes with and in water were determined.

The impact of alicyclic substituents on the extraction ability of new family of 1,10-phenanthroline-2,9-diamides.

Development of efficient extractants for the separation of actinides and lanthanides in the technologies of nuclear fuel cycle is one of the most urgent and complex tasks in modern nuclear energetics. New family of 4,7-dichloro-1,10-phenanthroline-2,9-dicarboxylic acid diamides based on cyclic amines was synthesized and shown to exhibit high selectivity in the La/Am pair separation (SF (Am/La ≈ 10)) and in the Am/Eu pair separation (SF (Am/Eu ≈ 12)). It was shown that pyrrolidine derived diamide is more efficient extractant for americium, curium and lanthanides from highly acidic HNO solution than its non-cyclic ,,','-tetraalkyl analogues.

Classification of Metal Binders by Naïve Bayes Classifier on the Base of Molecular Fragment Descriptors and Ensemble Modeling.

Here, we report two-class classification models for organic molecules ("ligands") able to bind various metal cations in water. The modeling was performed on 30 data sets, each corresponding to a particular metal, using the Naïve Bayes method and the ISIDA fragment descriptors. The ligands were classified on weak and strong binders according to threshold of the logarithm of the stability constant of the 1 : 1 (metal : ligand) complexes.