Phosphorus-containing podands

Bovin, A. N.; Evreinov, V. I.; Safronova, Z. V.; Tsvetkov, E. N.

doi:10.1007/bf00698960

Cited by 4 publications

(4 citation statements)

References 2 publications

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“…This is close to calculations with the II(AB ) augmented atoms, including 19 variables ( F = 31.1). Both decomposition schemes give a reasonable standard deviation s = 0.42 (log β units), which is similar to typical experimental errors. − …”

Section: Resultssupporting

confidence: 76%

“…Log β values calculated with both models are rather close to the experimental ones. Standard deviations for these correlations (0.34 and 0.28 for I ( AB , 2-3) and I ( AB , 2-4), respectively) are within experimental error (0.3−0.4). − …”

Section: Resultsmentioning

confidence: 59%

“…Complexation Data. Complexation data (stability constants) for podands, − crown ethers, (Chart ) and β-cyclodextrin were critically selected from the THECOMAC database, which can export data into SDF format.

1 Typical Podands and Crown Ethers Calculated by the SMF Method …”

Section: Methodsmentioning

confidence: 99%

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Modeling of Ion Complexation and Extraction Using Substructural Molecular Fragments

Solov'ev

Varnek

Wipff

2000

J. Chem. Inf. Comput. Sci.

116

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A substructural molecular fragment (SMF) method has been developed to model the relationships between the structure of organic molecules and their thermodynamic parameters of complexation or extraction. The method is based on the splitting of a molecule into fragments, and on calculations of their contributions to a given property. It uses two types of fragments: atom/bond sequences and "augmented atoms" (atoms with their nearest neighbors). The SMF approach is tested on physical properties of C2-C9 alkanes (boiling point, molar volume, molar refraction, heat of vaporization, surface tension, melting point, critical temperature, and critical pressures) and on octanol/water partition coefficients. Then, it is applied to the assessment of (i) complexation stability constants of alkali cations with crown ethers and phosphoryl-containing podands, and of beta-cyclodextrins with mono- and 1,4-disubstituted benzenes, and (ii) solvent extraction constants for the complexes of uranyl cation by phosphoryl-containing ligands.

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Section: Resultssupporting

confidence: 76%

Section: Resultsmentioning

confidence: 59%

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Modeling of Ion Complexation and Extraction Using Substructural Molecular Fragments

Solov'ev

Varnek

Wipff

2000

J. Chem. Inf. Comput. Sci.

116

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“…10 Podands can be easily modified by varying substituents at phosphorus, in particular, the 'bridges' between ether oxygens and P᎐ ᎐ O groups. More than 50 phosphoryl-containing mono-podands and their complexes with alkali, alkaline-earth and rare-earth cations have been synthesized [12][13][14][15][16][17][18][19][20][21][22][23][24][25][26][27][28][29] and studied by conductometry, 30,31 calorimetry, 32-34 extraction 35 and IR spectroscopy [36][37][38] methods. Compared to macrocyclic ionophores (crown ethers, cryptands), mono-podands are not preorganized.…”

Section: Introductionmentioning

confidence: 99%

Complexation of phosphoryl-containing mono-, bi- and tri-podands with alkali cations in acetonitrile. Structure of the complexes and binding selectivity

Соловьев¹,

Баулин²,

Strakhova³

et al. 1998

J. Chem. Soc., Perkin Trans. 2

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complexes with K ؉ . Formation of poly-nuclear (M ؉ ) n L complexes of tri-podands in solution has been confirmed by electro-spray mass spectrometry. At relatively small concentrations of the ligand (C 0 L ), P1 binds Na ؉ much better than Li ؉ , whereas P4 and P5 display a remarkable Li ؉ /Na ؉ selectivity; at large C 0 L the complexation selectivity decreases. X-Ray diffraction studies performed on monocrystals of complexes of NaNCS with tri-podands P2 and P3 show that Na ؉ is encapsulated inside a 'basket-like' pseudocavity, coordinating all donor atoms of the tri-podand. Molecular dynamics simulations on P2, P3 and P4 and on their 1 : 1 complexes with M ؉ in acetonitrile solution suggest that the structures of M ؉ L complexes in solution are similar to those found for P2 and P3 complexes in the solid state.

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