DFT Studies on 10 Chromenes Derivatives Performance as Sensing Materials for Electrochemical Detection of Lithium (I)

Abstract

In this study, we have conducted a detailed analysis of 10 recently synthesized chromen derivatives to evaluate their performance as electrocatalytic sensing materials for the detection of Li+ ions. Our investigation involved the use of Infra-red (IR) and frontier molecular orbital (FMO) computations to gain insights into the interactions between these derivatives and Li+ ions. The results obtained from our analysis revealed that the derivative with NO2 substitution in the meta position of the benzene ring exhibited the strongest interaction with Li+ ions. This was observed in both vacuum and aqueous phases, with Kf values of 5.429×10+48 and 1.036×10+23, respectively. Such a strong interaction suggests that this derivative has the potential to be an excellent candidate for the development of electrochemical sensors for the detection of Li+ ions. Furthermore, we also investigated the changes in the bandgap of this derivative during the complexation process. Our findings indicated that this particular derivative experienced the most significant changes in its bandgap, with a percentage decrease of -50.824. This observation highlights its potential as a selective and sensitive recognition element for the detection of Li+ ions. Overall, our research provides valuable insights into the performance of these chromen derivatives as electrocatalytic sensing materials for Li+ ion detection. The derivative with NO2 substitution in the meta position of the benzene ring emerges as a promising candidate due to its strong interaction with Li+ ions and significant changes in its bandgap during complexation. These findings pave the way for the development of new and improved electrochemical sensors for the detection of Li+ ions, which can have significant implications in various fields such as energy storage and battery technologies.