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.
In this study, computer simulation prediction technology was used to establish an interaction model between cyclohexene and protonated small molecules modified uranyl-Salophen. Theoretical simulation research the compounds using Uranyl-Salophen modified by methyl, vinyl and carboxyl-propenyl, with the cyclohexene complexes in vacuum condition, were performed by using density functional theory (DFT) at level with the B3LYP/6-311G*basis set. All of the combination structure is carried out under the same base group, in optimization, infrared spectrum, the binding energy, and the calculation of molecular orbital energy level. The results showed that the capacity and stability of complexes whose Uranyl-Salophen modified by carboxyl-propenyl was strongest, the vinyl followed, and the methyl weakest, and methyl modified even reduce the compounds combining ability.
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