Fig. 4: 1H NMR spectra of five MPA-containing solutions in D2O.

The MPA concentration is 40.0 mM for the five solutions, which consist of 8MPA (1), 2CdCl2-8MPA (2), 8MPA-8KOH (3), 8MPA-20KOH (4), and 2CdCl2-8MPA-20KOH (5). The feed molar ratio indicated follows that of the mixture studied in Fig. 1, while the CdCl2 concentration in Solutions 2 and 5 is 10.0 mM. For the MPA molecule, the two protons of the two methylene groups are labeled as a and b. Evidently, the formation of the Cd–MPA complex involves the deprotonation of the thiol group. Compared to trace 4, the chemical shift and broadening of the two resonance signals in trace 5 is indicative of the formation and aggregation of the Cd–MPA complex, which is in agreement with the 13C NMR and pyrene results shown in Supplementary Figs. 15 and 14 for the corresponding solutions, respectively.