In order to improve the water solubility of perhydroxycalix[4]arenes, computer simulation prediction was used to explore the gradual substitution of methylene groups(-CH2-) by imino groups(-NH-) in perhydroxycalix[4]arenes. The structural characteristics and spectroscopic properties of the complexes obtained by forming new ligands combined with uranyl ions were studied. And the recognition ability and binding force of the uranyl ion of the new complex formed after being replaced. The chemical stability of each complex was explored, and it was f...