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Photoelectrocatalysis (PEC) oxidation is an efficient and eco-friendly advanced oxidation process (AOP), which is a hot research topic in the treatment of organic wastewater. The selection of superior photoelectrode materials is the critical factor affecting PEC efficiency and the main challenge in practical application. In this work, novel NiMoO

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.

To explore the best hybrid calixarene for cadmium ion capture, the B3LYP method in density functional theory (DFT) was used to optimize the structure and infrared vibration data of the complexes formed by each fully hydroxylated heteroN and heteroS calixtetraarenes with Cd ions. The stability of the structure of each complex was verified. At the same time, the structural characteristics of each complex were analyzed. A comparative study on the binding ability of different numbers of hybrid calix [4] arene derivatives to Cd ions was carried out, and the complexes that best bound to Cd ions were obtained. For example, the binding capacity of hetero S-calix [4] arenes to Cd ions is greater than that of non-hybrid complexes and hetero-N complexes to Cd ions. More interestingly, as the number of S atoms in the hetero S increases, the binding ability to Cd becomes stronger.

Using computer technology and density functional theory methods, the binding and recognition ability of quinoline derivative probes to Zn2+, Cu2+, Hg2+ and Fe3+ ions were studied. And the UV-Vis absorption and fluorescence spectra before and after the complexes formed by the probe and Zn2+, Cu2+, Hg2+ and Fe3+ were compared and analyzed. Finally, the energy gap of the frontier molecular orbital energy of each complex was explored and compared. The results of the study show that the probe has obvious differences in coordination recognition ability with Zn2+, Cu2+, Hg2+ and Fe3+. The binding energy of the probe to Fe3+ is much greater than that of other ions. Moreover, the complexes formed by the probe and the metal ion have significant differences in the ultraviolet-visible absorption spectrum and the fluorescence spectrum. These will provide an important reference for the probe molecule’s identification of different metal ions and the qualitative and quantitative detection and analysis of metal ions.

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.

In order to study the influence of the UV-visible absorption spectra and fluorescence spectrum from 2,4-dichlorophenol (2,4-dcp), 2,4,6-trichlorophenol (2,4,6-tcp) and pentachlorophenol (ptcp) in different solvents. Using methanol, tetrahydrofuran (THF), ethanol, dimethyl sulfoxide (DMSO) and acetone solvent models, computer simulation prediction and analysis of the three chlorophenols were carried out. It provides a reference for the choice of solvents in the determination of chlorophenols by the Ultraviolet-Vis absorption spectrophotometry and fluorescence intensity detection.

By using computer technology, molecular simulation and analysis of the coordination structure of heme iron and complex formed by the heme ligand and Zn are carried out under the same level of calculation. Studies have found that the ability of heme ligands to capture Fe is significantly stronger than that of Zn. However, the binding energy and the stability of the complex of heme ligand and Zn are stronger than those of the complex of heme ligand and Fe, and at the same concentration, the complex absorbs light in the near-ultraviolet region to a greater degree.

Theoretical study of the asymmetric uranyl−salophen (AUS) on the unsaturated aldehyde or ketone is a focus of present research. This study underlines the complexes of asymmetric uranyl−salophen (as modified by unilateral benzene) to single carbonyl molecules, including formaldehyde, acetone, cyclopentanone, and cyclohexanone, using the density functional theory of quantum chemistry. Our results suggest that the C=O double bond of the single carbonyl molecules is weakened by the asymmetric uranyl−salophen. Both the negative charge of oxygen atoms and the positive charge of carbon atoms from the C=O bond of the single carbonyl have increased, and the binding energies and stability between asymmetric uranyl−salophen and acetone, cyclopentanone, or cyclohexanone were higher than that of formaldehyde. These new findings could be used as an important reference for the study of other complexes that the asymmetric uranyl−salophen to the complex carbonyl molecules.