Physical Sciences and Mathematics Commons^™

Building A Better Halide Receptor: Optimum Choice Of Spacer, Binding Unit, And Halosubstitution, Binod Nepal, Steve Scheiner

Chemistry and Biochemistry Faculty Publications

Quantum calculations are used to measure the binding of halides to a number of bipodal dicationic receptors, constructed as a pair of binding units separated by a spacer group. A number of variations are studied. A H atom on each binding unit (imidazolium or triazolium) is replaced by Br or I. Benzene, thiophene, carbazole, and dimethylnaphthalene are considered as spacer groups. Each receptor is paired with halides F-, Cl-, Br-, and I-. I-substitution on the binding unit yields a large enhancement of binding, as much as 13 orders of magnitude; a much smaller increase occurs for bromosubstitution. Imidazolium is a …