pH-controlled photoinduced electron transfer in the [(Mo6Cl8)L6]-calix[4]resorcine-dimethylviologen system.

A pH-controlled photoinduced electron transfer in the supramolecular system [(Mo(6)Cl(8))L(6)]-calix[4]resorcine-dimethylviologen is reported.

Modeling K+ and Ag+ complexation by thiacalix[4]arene amides using DFT: the role of intramolecular hydrogen bonding.

Complexation of methyl-glycine-amide functionalized thiacalix[4]arene with K(+) and Ag(+) has been studied using density functional theory (DFT) in the gas phase. To account for the conformational possibilities of the ligand, the free ligand and its potassium complexes were subjected to global minima searches on the molecular mechanics (MM) level of theory with the OPLS (optimized potentials for liquid simulations) force field. For the free ligand, the order of the energies and geometries of the ligand conformers is in agreement between MM and DFT; however, the position of K(+) in the ligand's cavity was predicted differently by these methods.