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

Hassani, Bahram; Karimian, Maryam; Ghoreishi Amin, Nazila

doi:10.22034/ijnc.2023.709314

Document Type : Research Paper

Authors

¹ Department of Food Industry, Faculty of Agriculture, Ferdowsi University of Mashhad,Mashhad, Iran

² Department of Endocrinology and Metabolism, Medical Sciences University of Ilam, Iran

³ Department of Radiology, Keck School of Medicine, University of Southern California (USC), Los Angeles, California, USA

https://doi.org/10.22034/ijnc.2023.709314

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 K_f 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.

Keywords

Main Subjects

Computational Chemistry

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

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Volume 11, Issue 3February 2024Pages 204-215

Volume 11, Issue 3
February 2024
Pages 204-215