Reactions catalyzed within inorganic and organic materials and at electrochemical interfaces commonly occur at high coverage and in condensed media, causing turnover rates to depend strongly on interfacial structure and composition, 10045-45-1, Name is 1-Ethyl-1H-benzo[d]imidazol-2(3H)-one, SMILES is O=C1N(CC)C2=CC=CC=C2N1, in an article , author is Liu, Haining, once mentioned of 10045-45-1, Product Details of 10045-45-1.
Tuning the Adsorption Interactions of Imidazole Derivatives with Specific Metal Cations
In this work, we report a computational study of the interactions between metal cations and imidazole derivatives in the gas phase. We first performed a systematic assessment of various density functionals and basis sets for predicting the binding energies between metal cations and the imidazoles. We find that the M11L functional in combination with the 6-311++G(d,p) basis set provides the best compromise between accuracy and computational cost with our metal…imidazole complexes. We then evaluated the binding of a series of metal cations, including Li+, Na+, K+, Co2+, Ni2+, Cu2+, Zn2+, Cd2+, Ba2+, Hg2+, and Pb2+, with several substituted imidazole derivatives. We find that electron-donating groups increase the metal-binding energy, whereas electron-with-drawing groups decrease the metal-binding energy. Furthermore, the binding energy trends can be rationalized by the hardness of the metal cations and imidazole derivatives, providing a quick way to estimate the metal…imidazole binding strength. This insight can enable efficient screening protocols for identifying effective imidazole-based solvents and membranes for metal adsorption and provide a framework for understanding metal…imidazole interactions in biological systems.
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