Highly sensitive and selective detection of 4-nitroaniline in water by a novel fluorescent sensor based on molecularly imprinted poly(ionic liquid)

Xie, Wei; Zhang, Jian; Zeng, Yanbo; Wang, Hailong; Yang, Yiwen; Zhai, Yunyun; Miao, Dongwei; Li, Lei

doi:10.1007/s00216-020-02785-4

Cited by 19 publications

(2 citation statements)

References 34 publications

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“…[23][24][25][26][27] Although pNA is extensively studied, recent investigations of these properties highlight its continuing relevance. [28][29][30][31][32] Additionally, since pNA is a non-biodegradable pollutant, 33 highly toxic, mutagenic, and carcinogenic, 34,35 theoretical investigations of this molecule are particularly valuable.…”

Section: Introductionmentioning

confidence: 99%

Ab initio electronic absorption spectra of para-nitroaniline in different solvents: intramolecular charge transfer effects

Maximo-Canadas,

Borges Jr.

2024

Preprint

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Intramolecular charge transfer (ICT) effects of para–nitroaniline (pNA) in eight solvents (cyclohexane, toluene, acetic acid, dichloroethane, acetone, acetonitrile, dimethylsulfoxide, and water) of different polarities are investigated extensively. The second-order algebraic diagrammatic construction, ADC(2), ab initio wave function is employed with an implicit solvation method. We found that the pyramidal dihedral angle of the amine group depends on the solvent, decreasing with increased polarity. The first absorption band involves HOMO→LUMO π→π* transitions with charge transfer from the amine and the benzene ring to the nitro group. ICT effects increase by 10% upon solvation in water compared to the gas phase. A second band of pNA is characterized for the first time. The brightest state of both bands depends on the polarity of the solvent. The second band is primarily a local excitation (LE) on the nitro group, including some CT from the amine group to the benzene ring that decreases with the solvent polarity. The LE character on the nitro group of the second band increases by 36% from the gas phase to water. A -0.32 eV redshift in the first band of cyclohexane increases to -0.84 eV in water, in agreement with experiment. The second band is redshifted by -0.21 eV for cyclohexane and -0.36 eV for water. An exponential correlation between the polarity and spectral properties is found, which saturates for solvents of intermediate polarities.

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Section: Introductionmentioning

confidence: 99%

Ab initio electronic absorption spectra of para-nitroaniline in different solvents: intramolecular charge transfer effects

Maximo-Canadas,

Borges Jr.

2024

Preprint

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“…In this context designing of a facile and selective probe for rapid and efficient detection of aromatic amines are in high demand for environmental protection and urgent demand in public health. Till date numerous numbers of methods have been applied for the sensing of aromatic amines [15][16][17] which includes capillary electrophoresis, 18 electrophoresis, 19 thin-layer chromatography, 20 liquid chromatography and liquid chromatography coupled with mass spectrometry (LC-MS) 21 or gas chromatography-mass spectrometry (GC-MS), 22 electrochemical process, 23 surface enhanced Raman scattering, 24 and others, 25 Cyclic voltammetry, 26 Differential Pulse Voltammetry. 27 However, most of the above-mentioned techniques required costly instrumentation, higher operation timing, complicated procedures and lower accuracy which make them inappropriate for real field applications.…”

Section: Introductionmentioning

confidence: 99%

Detection of o‐nitro aniline by bovine serum albumin based self‐fluorescent hydrogel via FRET process

Pan

Jana

Ganguly

2022

J of Applied Polymer Sci

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Selective and sensitive detection of nitroaromatic compounds is recent concern for both security purpose and pollution control. Nitroaromatics are either explosive in nature or used in preparation of explosives and they inherently carry the toxic property. Herein, a selective and rapid detection of ortho nitro aniline (o-NA) by glutaraldehyde cross-linked bovine serum albumin (BSA) protein functionalized auto fluorescent hydrogel (BG) in aqueous medium is reported. The hydrogel is characterized by Scanning electron microscope, rheology, Fourier transform infrared spectroscopy and dynamic light scattering. The change in conformation due to gelation of BSA is supported by FTIR with alternation of peak intensity and position, DLS with increased average particle size, UV-vis spectra having different kind of peaks after gelation and SEM image with porous morphology. A good linear relationship of fluorescence detection of o-NA is observed in range of 0-3 Â 10 À4 (M) with the detection limit of 35 μM. The sensing procedure is performed by involving dried BG gel in aqueous medium. The possible quenching process is established via FRET mechanism between BG gel and o-NA showing high selectivity and sensitivity towards the detection of o-NA over the other nitroaromatics and common ions present in water.

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Ab initio electronic absorption spectra of para‐nitroaniline in different solvents: Intramolecular charge transfer effects

Máximo‐Canadas,

Modesto‐Costa,

Borges

2024

J Comput Chem

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Intramolecular charge transfer (ICT) effects of para‐nitroaniline (pNA) in eight solvents (cyclohexane, toluene, acetic acid, dichloroethane, acetone, acetonitrile, dimethylsulfoxide, and water) are investigated extensively. The second‐order algebraic diagrammatic construction, ADC(2), ab initio wave function is employed with the COSMO implicit and discrete multiscale solvation methods. We found a decreasing amine group torsion angle with increased solvent polarity and a linear correlation between the polarity and ADC(2) transition energies. The first absorption band involves π → π* transitions with ICT from the amine and the benzene ring to the nitro group, increased by 4%–11% for different solvation models of water compared to the vacuum. A second band of pNA is characterized for the first time. This band is primarily a local excitation on the nitro group, including some ICT from the amine group to the benzene ring that decreases with the solvent polarity. For cyclohexane, the COSMO implicit solvent model shows the best agreement with the experiment, while the explicit model has the best agreement for water.

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Highly sensitive and selective detection of 4-nitroaniline in water by a novel fluorescent sensor based on molecularly imprinted poly(ionic liquid)

Cited by 19 publications

References 34 publications

Ab initio electronic absorption spectra of para-nitroaniline in different solvents: intramolecular charge transfer effects

Ab initio electronic absorption spectra of para-nitroaniline in different solvents: intramolecular charge transfer effects

Detection of o‐nitro aniline by bovine serum albumin based self‐fluorescent hydrogel via FRET process

Ab initio electronic absorption spectra of para‐nitroaniline in different solvents: Intramolecular charge transfer effects

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