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- W4387489743 abstract "This study used Gauss 16 computing software based on the computational methods of density functional theory (DFT) to simulate and compare the Salophen-Cd and Salophen-Hg complexes. The structural parameters, infrared vibrational, ultraviolet absorption spectra and coordination binding energies of the Salophen ligand with Cd<sup>2+</sup> and Hg were analyzed and compared. The results showed that Salophen can form stable complexes with Cd<sup>2+</sup> and Hg<sup>2+</sup>, which can be qualitatively distinguished by their characteristic infrared vibrational spectra and ultraviolet absorption peak values. Importantly, Salophen showed a significantly higher capture ability for Cd than for Hg, suggesting its potential application in the selective capture of Cd<sup>2+</sup>." @default.
- W4387489743 created "2023-10-11" @default.
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- W4387489743 date "2023-10-10" @default.
- W4387489743 modified "2023-10-12" @default.
- W4387489743 title "Computer simulation and prediction of coordination capture of Pb2+ and Hg2+ by the Salophen" @default.
- W4387489743 doi "https://doi.org/10.1117/12.3005962" @default.
- W4387489743 hasPublicationYear "2023" @default.
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