Fig. 6. Electron relay within dimeric and trimeric structures.
a Electron relay in K2dbCOT2. 1D ROE NMR spectra show inversion of H(C4) in K2dbCOT2 with mixing times from 25 to 200 ms. b Electron relay in K2dbCOT3. 1D ROE NMR spectra show inversion of H(C4) in 7a2− and H(C4’)/H(C1’) in 7b2− with mixing times from 25 to 200 ms. c DFT calculated molecular orbitals illustrating the HOMO level throughout electron relay in K2dbCOT3 along with a schematic representation of logical states. Optimized geometries and HOMO orbitals obtained using the B3LYP/6-311 + G(d,p) level of theory with a polarizable continuum solvent model of THF. Molecular orbitals plotted using a standard isovalue of 0.02. Potassium counterions are omitted for clarity (panels a, b).