Electrochemical Sensing Performance of Chromenes Synthesized Using a ZIF-۸ Catalyst for Potassium (I) Detection: A DFT Study

The electrochemical sensing properties of the synthesized chromenes under ZIF-۸ catalyst conditions for K⁺ detection were investigated using infrared (IR) spectroscopy and frontier molecular orbital (FMO) theory. The results revealed that the synthesized derivative with o-NO۲ substitution exhibited the strongest interaction with K⁺, with a Kf value of ۵.۱۹۹×۱۰+۲۴. In addition, the reducing of chemical hardness in the formation of complexes from K+ and the all of chromene synthesized derivatives, which characterizes their softness and reactivity, shows that electron transfer takes place in the formation of these complexes than the pure cation without chromene-based ligands. Also as evident from the presented results, K+ demonstrates a high propensity for electron absorption due to its elevated electrophilicity and maximum charge capacity values compared to the investigated chromene derivatives exhibit low values for both indices, indicating a preference for electron donation. These findings suggest that it could serve as a selective and sensitive recognition element for the development of a new electrochemical sensor for detecting K⁺.

کلیدواژه ها:

Chromenes ، metal-organic framework (MOF) ، Multi-components Solvent-free reactions ، density functional theory ، K+ detection