The complexation behavior of pillar[6]arene hosts towards a carbonium ion, tropylium tetrafluoroborate (T·BF4), and the formation of novel charge-transfer (CT) inclusion complexes are described. In contrast, smaller pillar[5]arenes and larger pillar[7]arenes cannot form such complexes due to the unsuitable cavity dimensions.

Two calix[4]azacrowns, capped with two aminopolyamide bridges, were used as ligands for the complexation of lanthanide ions [Eu(III), Tb(III), Nd(III), Er(III), La(III)]. The formation of 1:2 and 1:1 complexes was observed, and stability constants, determined by UV absorption and fluorescence spectroscopy, were found to be generally on the order of log beta(11) approximately 5-6 and log beta(12...

Naphthalene diimides (NDIs) form emissive ground-state charge-transfer (CT) complexes with various electron rich aromatic solvents like benzene, o-xylene and mesitylene. TD-DFT calculation of the complexes suggests CT interaction and accounts for the observed ground-state changes.

Density functional theory dispersion corrected (DFT-D3)calculations and molecular dynamic (MD) simulation were applied to investigate the sensing ability of four types of receptors (RCs) composed of the ortho-phenylenediamine based bis-ureas for selective complexation with the anions such as Cl–, Br–, OAC–, PhCO2–, H2PO4– and HSO4– in the gas phase and DMSO. On the basis of the data obtained fr...

in this article, theoretical studies on the selective complexation of the halide ions (f¯, cl¯ and br¯) and ion pairs (na+f¯, na+cl¯ and na+br¯) with the cyclic nano-hexapeptide (cp) composed of l-proline have been performed in the gas phase. in order to calculate the dispersion interaction energies of the cp and ions, dft-d3 calculations at the m05-2x-d3/6-31g(d) level was employed. based on t...

abstractinteraction of ni complex(salen= n, n´-ethylene bis(salicylideneimine)) with hen egg-white lysozyme (hewl) was studied by absorption spectroscopy, competitive binding study and thermal denaturation study. the protein binding affinity of ni complex was found to be (3.0×103m−1). the binding plot obtained from the absorption titration data gives a binding constant of 2.4 (± 0.3)×103 m-1. i...

The topic of charge-transfer (CT) complexation of vital drugs has attracted considerable attention in recent years owing to their significant physical and chemical properties. In this study, CT complexes derived from the reaction of the anti-hyperuricemic drug allopurinol (Allop) with organic p-acceptors [(picric acid (PA), dichlorodicyanobenzoquinone (DDQ) and chloranil (CHL)] were prepared, i...