Computational Analysis of Electrochemical Behavior and Fullerene-Based Adsorbents for Extraction of Acetamiprid

Using density functional methods, the results of the analysis of traditional adsorbents and adsorbents based on nanosized particles capable of trapping acetamiprid molecules in fruits and plants are presented. We considered the following interacting compounds: acetamiprid@ fullerene C20, a fragment of the structure of activated carbon. We determined the optimal configurations of the corresponding interacting structures, estimated their electrochemical parameters and binding energies, and chemical potentials. The highest binding energy was obtained -0.70 eV adsorbed on C20 fullerene. At the same time, the energy gaps between the occupied HOMO and unoccupied LUMO molecular states were calculated, which makes it possible to characterize the reactivity and stability of molecules. acetamiprid has rather large gaps HOMO-LUMO. Using the concept of the electronic localization function, we found that a covalent bond is formed between acetamiprid and C20 fullerene with a sufficiently high degree of electron localization in the bond region. In other cases, the value of the localization function indicates the absence of a chemical bond between the compounds. The proposed study gives recommendations on the adsorption of acetamiprid for further electrochemical analysis, which will allow them to be found in fruits and plants by gas chromatography using a flame ionization detector.