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

Abstract

The new benzimidazole based receptor Lansoprazole has been used to detect carbonate anion by naked-eye and Uv-Vis spectroscopy. This receptor revealed visual changes with CO32- anion in ethanol. No detectable color changes were observed upon the addition of any other tested anions. The lansoprazole chemosensor selectively recognizes CO32- 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 CO32- to receptor L 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 L to L-CO32- after overcoming an energy barrier of 10.1 kcal/mol, and there is considerable interaction energy between L and CO32- (94.9 kJ/mol), both of which confirmed that receptor L has high sensitivity and selectivity to the carbonate ion. The theoretical studies were performed to acquire an electronic description of the complexation mechanism by CO32- 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.

An Experimental and Quantum (QTAIM) Performance Study of a Proposed Molecular Chemosensor: A Quinazolinone‐Based Sensor for Hg2+ Ion Detection

“…In this study, the adsorption energy as an important parameter in the cation‘s selective detection by ligand was investigated (Table 3). [46] The adsorption energy of each complex was calculated according to Equation 1. $$$\vcenter{\openup.5em\halign{$\displaystyle{#}$\cr {\rm E}{_{{\rm ads}}}={\rm E}{_{{\rm Complex}}}\hbox{-}({\rm E}{_{{\rm Cation}}}+{\rm E}{_{{\rm Ligand}}})\hfill\cr}}$$$ …”

“…In this study, the adsorption energy as an important parameter in the cation's selective detection by ligand was investigated (Table 3). [46] The adsorption energy of each complex was calculated according to Equation 1.…”

Toward efficient functionalization of polystyrene backbone through ketene chemistry: Synthesis, characterization, and DFT study

“…Figure 4 shows the optimized geometry for poly(St‐co‐SEDA) in both monomer and dimer structures. The molecules were first visualized using GaussView molecular visualization software, then quantum chemical calculations were carried out on them 29–31 . By performing the Coulomb‐attenuating method with B3LYP/6–311++G(2d,p) level of theory with Gaussian 09‐D package software, the title molecules structure, and electronic properties were determined.…”

“…The molecules were first visualized using GaussView molecular visualization software, then quantum chemical calculations were carried out on them. [29][30][31] By performing the Coulomb-attenuating method with B3LYP/6-311++G (2d,p) level of theory with Gaussian 09-D package software, the title molecules structure, and electronic properties were determined. The B3LYP/6-311++G(2d,p) method was used to compute the harmonic vibrational frequencies for the monomers examined in this study.…”

Visible light-promoted transition metal-free direct C3-carbamoylation of 2H-Indazoles

“…Nitrogen heterocycles are the essential structural elements widely ubiquitous in pharmaceutical chemistry, ( Vitaku et al, 2014 ; Bhutani et al, 2021 ; Ma et al, 2021a ), organic chemistry, ( Chen et al, 2021 ; Darroudi et al, 2021 ; Jiang et al, 2021 ; Meng et al, 2021 ; Qu et al, 2021 ; Wang and Wang, 2021 ; Chen and Xuan, 2022 ; Gao et al, 2022 ; Wu et al, 2022 ; Zhang et al, 2022 ), and material chemistry ( Huang and Yu, 2021 ). Among these, 2 H -indazole is one of the most important heterocycles, existing in various drugs and bioactive molecules ( Figure 1 ).…”