Lansoprazole-Based Colorimetric Chemosensor for Efficient Binding and Sensing of Carbonate Ion: Spectroscopy and DFT Studies

• Published in: Frontiers in chemistry 2021-02, Vol.8, p.626472-626472
• Main Authors: Darroudi, Mahdieh, Mohammadi Ziarani, Ghodsi, Bahar, Shahriyar, Ghasemi, Jahan B, Badiei, Alireza
• Format: Article
• Language: English
• Subjects: benzimidazole derivatives; carbonate ion; Chemistry; chemosensor; density functional theory; lansoprazole; UV-Vis studies
• ISSN: 2296-2646; 2296-2646
• DOI: 10.3389/fchem.2020.626472

The new benzimidazole based receptor has been used to detect carbonate anion by naked-eye and Uv-Vis spectroscopy. This receptor revealed visual changes with anion in ethanol. No detectable color changes were observed upon the addition of any other tested anions. The lansoprazole chemosensor selectively recognizes ion over the other interference anions in the ethanol, followed by deprotonation and reflected 1:1 complex formation between the receptor and the carbonate ion. Lansoprazole exhibits splendid selectivity toward carbonate ion via a visible color change from colorless to yellow with a detection limit of 57 μM. The binding mode of to receptor is supported by Density Functional Theory calculation. Moreover, this receptor shows a practical visible colorimetric test strip for the detection of carbonate ions. The transition states calculation demonstrates the occurrence of reaction from to - after overcoming an energy barrier of 10.1 kcal/mol, and there is considerable interaction energy between and (94.9 kJ/mol), both of which confirmed that receptor has high sensitivity and selectivity to the carbonate ion. The theoretical studies were performed to acquire an electronic description of the complexation mechanism by as well as to study bonding and structure in the complex. The optimized structures and binding mechanisms were supported with a high correlation and agreement by spectroscopy and DFT calculations.