Журнал структурной химии №2 2013 (33,55 руб.)

. For VP and DCQ ligands, the cation binding energy sequence follows the order La3+ > Ce3+ > Nd3+ > Sm3+ as expected based on increasing in the hardness and decreasing in the ionic radius of this lanthanide cation serie <...> . A similar trend was observed in the calculated binding energy of the aforesaid ligands with the hydrated lanthanide cation series [Ln(H2O)9]3+, while the computed values of deformation energy of ligands upon complexation demonstrated an opposite order in the lanthanide cation serie <...> . Combining quantum and statistical mechanical calculations, we have also determined quantitatively a reliable estimate of the conformational distribution of the [Sm(VP)2(DCQ)3]3+ complex at various temperatures in the gas phase by computing the molecular partition functions and consequently the analysis of the conformational equilibrium constant <...> . K e y w o r d s: ion imprinting, lanthanide complexes, density functional theory, polarized continuum model, conformational distributio <...> . This method involves the arrangement of functional monomers around a template molecul <...> . Extraction of the imprint molecules from the matrix leaves a predetermined arrangement of ligands and tailored binding pockets that are complementary in size and shape to the analyte molecule or io <...> . It should be noticed that there are many reports on the lanthanide ion imprinted polymer preparation [ 4—6 ]especially during the past years, which describe a preconcentrative separation of lanthanide cations by co-polymerizing [Ln(VP)2(DCQ)3]3+ ternary complexes, styrene and a cross linker, e.g. divinyl benzene, in the presence of 2,2c-azo bis isobutylonitrile as an initiato <...> . Trends of metal—ligand bond distances were also discussed and compared with the trend of the ionic radius within the series of lanthanide cation <...> . In addition to ion—ligand interactions, solvation plays an important role in the ion imprinting proces <...> . Furthermore, because of the strong electrostatic character of the metal—ligand interactions, which remains effective beyond the first and even second coordination sphere, structural parameters are sensitive to the solvent effec <...> . Another objective of this work is quantifying and analyzing the conformational distribution of various structures of the [Sm(VP)2(DCQ)3]3+ ternary complex over local minima of the potential energy hyper-surfac <...> . In this respect, we ha <...>