Disentangling contributions to guest binding inside a coordination cage host: analysis of a set of isomeric guests with differing polarities.

ABSTRACT: Binding of a set of three isomeric guests (1,2-, 1,3- and 1,4-dicyanobenzene, abbreviated DCB) inside an octanuclear cubic coordination cage host H (bearing different external substitutents according to solvent used) has been studied in water/dmso (98 : 2) and CD₂Cl₂. These guests have essentially identical molecular surfaces, volumes and external functional groups to interact with the cage interior surface; but they differ in polarity with dipole moments of ca. 7, 4 and 0 Debye respectively. In CD₂Cl₂ guest binding is weak but we observe a clear correlation of binding free energy with guest polarity, with 1,4-DCB showing no detectable binding by NMR spectroscopy but 1,2-DCB having -ΔG = 9 kJ mol^-1. In water (conta

SUBMITTER: Mozaceanu C 

PROVIDER: S-EPMC9578013 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature