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 Cd2+ and Hg were analyzed and compared. The results showed that Salophen can form stable complexes with Cd2+ and Hg2+, 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 Cd2+.
By using the B3LYP method of density functional theory (DFT), the nitrogen heterocyclic carbene palladium complex was theoretically calculated and simulated by ECP28MDF and 6-311G* base group, respectively. And after the structure was optimized, the infrared spectrum, molecular binding energy, UV-visible absorption spectrum and frontier molecular orbital energy level of the optimized N-heterocyclic carbene palladium were simulated and analyzed. The results showed that the palladium ion and n-heterocyclic carbene palladium were well combined, and the stability of the complex formed was good, which means that n-heterocyclic carbene palladium has strong trapping ability and binding energy.
Access to the requested content is limited to institutions that have purchased or subscribe to SPIE eBooks.
You are receiving this notice because your organization may not have SPIE eBooks access.*
*Shibboleth/Open Athens users─please
sign in
to access your institution's subscriptions.
To obtain this item, you may purchase the complete book in print or electronic format on
SPIE.org.
INSTITUTIONAL Select your institution to access the SPIE Digital Library.
PERSONAL Sign in with your SPIE account to access your personal subscriptions or to use specific features such as save to my library, sign up for alerts, save searches, etc.