Dataset Information

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 ?M. 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.

SUBMITTER: Darroudi M

PROVIDER: S-EPMC7884336 | biostudies-literature | 2020

REPOSITORIES: biostudies-literature

ACCESS DATA

Publications

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

Darroudi Mahdieh M Mohammadi Ziarani Ghodsi G Bahar Shahriyar S Ghasemi Jahan B JB Badiei Alireza A

Frontiers in chemistry 20210202

The new benzimidazole based receptor <b>Lansoprazole</b> 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 carbon ...[more]

PMID: 33604329

Similar Datasets

Project description:An exceptionally unique, easy-to-prepare, and economic charge transfer complex (CTC), [(IMH)+(PA)-], was synthesized as a highly selective real-time colorimetric chemosensor material for nitro explosive nitrobenzene (NB) and Co2+ ion. Co2+ and NB are highly potential toxic and hazardous beyond the exposure limits and also classified as carcinogens (group 2B) by IARS and United States Environmental Protection Agency. Unusual sensing ability with appreciatively low detection limits of 0.114 and 0.589 ppb for NB and Co2+ ion, respectively, in the aqueous medium of dimethyl sulfoxide has been reported for the first time among this class of complexes reported so far. The mechanism of the tremendous sensing behavior of this material as chemosensor was ascertained by static quenching mechanism, Dexter electron transfer, and Forster resonance energy transfer dynamic quenching mechanism, which was supported by spectral overlapping and density functional theory (DFT) (B-3LYP/def2-SVP) calculations. Real-time colorimetric sensing behavior of chemosensor was demonstrated by the naked eye test and prestained paper Co2+ strip test. Job's plot and comparative Fourier transform infrared (FTIR) study between CTC and CTC-Co2+ complex revealed the coordination mode between CTC and Co2+ ion and 2:1 stoichiometry. This sensing material [(IMH)+(PA)-] was synthesized with donor imidazole (IM) and acceptor picric acid (PA), and its characterization was achieved by experimental (single-crystal X-ray diffraction, thermal gravimetric analysis-differential thermal analysis, FTIR, and UV-vis studies) and theoretical methods [DFT/TD-DFT calculations, comparing experimental-theoretical data and obtaining MEP map along with electronic energy gap of HOMO → LUMO (ΔE = 3.545 eV) and Hirshfeld surfaces analysis]. The SC-XRD confirms the composition and bonding features, which show hydrogen bond via N+-H···O- between IM and PA. This N+-H···O- interaction plays a significant role in Co2+ binding, proving this method of synthesizing CTC as a chemosensor to be a novel approach.

Dataset Information

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

Publications

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

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

Tweets