Computer simulation prediction of uranyl ion capture by hetero-sulfide perhydroxycalix[4]arene

Abstract

Abstract In order to explore the effect of calix[4]arene hetero-sulfidation on the capture ability of uranyl ions, computer simulations were used to predict that the B3LYP method in density functional theory, the perhydroxycalix[4]arene with different numbers of hetero-sulfur atoms effects on uranyl ion capture ability, and the compounds formed. We gradually replaced the methylene group "-CH2” in the perhydroxycalix[4]arene with "-S-", and combined the substituted perhydroxycalix[4]arene and the uranyl ion to form a complex. Structural optimization was carried out to further verify that the complexes can exist stably after structural optimization. The structural features of the optimized complexes were analyzed, and the molecules of infrared spectroscopy, the binding energy of calix[4]arene to uranyl ion after hybridization S, and the frontier molecular orbital energy levels of the complexes formed were studied. The number of calixarene-hetero-S with the strongest ability to capture uranyl ions and the number of calixarene-hetero-S with the best chemical stability of the complex formed after the capture of uranyl ions were found.