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

Abstract

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.

Supramolecular Control of the Template‐Induced Selective Photodimerization of 4‐Methyl‐7‐O‐hexylcoumarin

“…The binding constants were measured by an NMR titration method in CDCl 3 and the isotherm data subsequently fitted with the Chemequi program. [44] NOE and COSY 2D NMR spectra were recorded on a Bruker 300 MHz spectrometer, whereby the absolute configuration of the [2+2] photodimers was determined by using an optically active chemical shift reagent, europium(iii)-tris-(3-trifluoromethylhydroxymethylene-(+)-camphorate).…”

Behaviour of Low-Symmetry Crown-Phthalocyanine in Solution: Concentration Aggregation vs. Cation-Induced Assembly

“…[41,42] This program utilized the method of non-linear least-squares for computations of equilibrium constants and related quantities from experimental results of various spectroscopic techniques. The equilibrium constants are calculated by best-fitting of the experimental data with an estimated chemical model of the equilibrium system.…”

Hydroxy-1H-imidazole-3-oxides – Synthesis, Kinetic Acidity, and Application in Catalysis and Supramolecular Anion Recognition

“…Each experiment consisted of 10 -15 points. In all cases, the C 2 -H signal was followed, and association constants (K ass ) were calculated using a non-linear curve fit of the observed chemical shifts using the program CHEMEQUI [19].…”