Phosphoryl-containing podands

Varnek, A., Fourches, D., Solov ev, V.P. et al. 2004. In Silico design of new uranyl extractants based on phosphoryl-containing podands QSPR studies, generation and screening of virtual combinatorial library and experimental tests. J. Chem. Inf. Comput. Sci. 44 (4) 1365-1382. 

FIGURE 5.1 QSPR modeling of the stability constant log K of potassium complexes K+with phosphoryl-containing podands in THF-CHC13 (4 1 v/v) at 298 K 25 fragment contributions (at) in the linear model log K=a0+Y,alNl, where Nt is an occurrence of the th fragment. 

In this section, we demonstrate the performance of this approach to generate in silico novel extractants belonging to two families monoamides14 and phosphoryl-containing podands.15 Most of the calculations were performed with the ISIDA program.20 In order to validate the theoretical predictions, a synthesis of suggested molecules and corresponding extraction experiments was performed after the calculations had been completed. 

Phosphoryl-containing podands are acyclic molecules with polyether spacer(s) linking two (in monopodands), three (in dipodands and tripodands), or four (in tripo-dands) terminal phosphine oxide groups (Figure 5.6c). Variations of the lengths of the spacers, of the molecular topology, and of the substituents at the phosphorus... 

Turanov, A.N. Karandashev, V.K. Baulin, V.E. Extraction of man and thorium with neitral phosphoryl containing podands from nitric acid solutions. Radiokhim. (Russ.) 1998,40(1), 36 13. 

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