Fig. 4. Theoretical analyses of Fmoc–F–F and His co-assembly.

a Fmoc–F–F and His molecules. b Frontier orbitals of π-π stacking interaction of Fmoc–F–F dimer. c Multiple dimers of Fmoc–F–F and His are connected by different hydrogen bonding interaction modes. d Different trimers of 2Fmoc–F–F and His. Fmoc–F–F and 2His are connected by hydrogen bonding interaction modes. The atomic coordinates of the optimized computational models were provided in Supplementary Data 1.