Insight into fluorescence properties of 14 selected toxic single-ring aromatic compounds in water: Experimental and DFT study

Khan, Muhammad Farooq Saleem; Wu, Jing; Cheng, Cheng; Akbar, Mona; Liu, Bo; Liu, Chuanyang; Shen, Jian; Xin, Yu

doi:10.1007/s11783-020-1219-z

Cited by 13 publications

(7 citation statements)

References 59 publications

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“…This spectral region is characteristic of the π–π* optical transitions of aromatic systems with substituents. 20 This observation, together with a change in the chemical compositions of treated CDs discussed above, indicates the formation of O-containing groups at the sp 2 -domain of CDs during treatment with additives. The intensity of the absorption peak attributed to the n –π* optical transition decreases after treatment, and the peak shifts to 330, 340 and 320 nm for CD-CA, CD-BA and CD-UR, respectively.…”

Section: Resultsmentioning

confidence: 81%

“…This optical center can be related to the presence of C-O/CvO groups and the substitution of N by O in the aromatic system, which was also observed in previous studies. 20,27 As shown in Table 1 and Fig. 4, the HOMO energy shifts by ±0.2 eV for CD-BA and CD-UR to more than −0.8 eV for CD-CA and CD-PD, as compared to CD-s. Another interesting observation is that the positions of the HOMO and LUMO energy levels for treated CDs are size-dependent; when the size increases, both the HOMO and LUMO energy levels are shifted to lower energies (Fig.…”

Section: Energy Structurementioning

confidence: 80%

“…This optical center can be related to the presence of C–O/CO groups and the substitution of N by O in the aromatic system, which was also observed in previous studies. 20,27…”

Section: Resultsmentioning

confidence: 99%

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Energy-level engineering of carbon dots through a post-synthetic treatment with acids and amines

et al. 2023

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Section: Resultsmentioning

confidence: 81%

Section: Energy Structurementioning

confidence: 80%

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Energy-level engineering of carbon dots through a post-synthetic treatment with acids and amines

et al. 2023

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“…DFT is a useful tool to simulate and gain information about molecular structure-property relationships; and the CO 2capturing mechanism, helping researchers to develop and synthesize new task-specific solvents for CO 2 capture (Altamash et al, 2016). Therefore, the geometry optimizations were performed using DFT with Becke threeparameter (Exchange), Lee, Yang, and Parr correlation (B3LYP) and basis set of 6-31 + G (d, p) which is widely used in computational studies (Yang et al, 2021;Khan et al, 2020). B3LYP was selected for all calculations due to its remarkable performance over a wide range of systems.…”

Section: Density Functional Theory (Dft)mentioning

confidence: 99%

Potassium carbonate-based ternary transition temperature mixture (deep eutectic analogues) for CO2 absorption: Characterizations and DFT analysis

Ghaedi

Kalhor

Zhao

et al. 2021

Front. Environ. Sci. Eng.

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Is it possible to improve CO2 solubility in potassium carbonate (K2CO3)-based transition temperature mixtures (TTMs)? To assess this possibility, a ternary transition-temperature mixture (TTTM) was prepared by using a hindered amine, 2-amino-2-methyl-1,3-propanediol (AMPD). Fourier transform infrared spectroscopy (FT-IR) was employed to detect the functional groups including hydroxyl, amine, carbonate ion, and aliphatic functional groups in the prepared solvents. From thermogravimetric analysis (TGA), it was found that the addition of AMPD to the binary mixture can increase the thermal stability of TTTM. The viscosity findings showed that TTTM has a higher viscosity than TTM while their difference was decreased by increasing temperature. In addition, Eyring’s absolute rate theory was used to compute the activation parameters (∆G*, ∆H*, and ∆S*). The CO2 solubility in liquids was measured at a temperature of 303.15 K and pressures up to 1.8 MPa. The results disclosed that the CO2 solubility of TTTM was improved by the addition of AMPD. At the pressure of about 1.8 MPa, the CO2 mole fractions of TTM and TTTM were 0.1697 and 0.2022, respectively. To confirm the experimental data, density functional theory (DFT) was employed. From the DFT analysis, it was found that the TTTM + CO2 system has higher interaction energy (|∆E|) than the TTM + CO2 system indicating the higher CO2 affinity of the former system. This study might help scientists to better understand and to improve CO2 solubility in these types of solvents by choosing a suitable amine as HBD and finding the best combination of HBA and HBD.

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“…The emission spectra of the compounds less than 380 nm are associated with the aromatic compounds with a limited number of aromatic rings. However, the fluorophore with polyaromatic rings displays emission at more than 380 nm [15,21]. Therefore it is easy to find the composition of the wastewater by studying the excitation and emission with fluorescence spectroscopy [22].…”

Section: Introductionmentioning

confidence: 99%

A review on fluorescence spectroscopic analysis of water and wastewater

Khan¹,

Akbar²,

Wu³

et al. 2021

Methods Appl. Fluoresc.

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In recent years, the application of fluorescence spectroscopy has been widely recognized in water environment studies. The sensitiveness, simplicity, and efficiency of fluorescence spectroscopy are proved to be a promising tool for effective monitoring of water and wastewater. The fluorescence excitation-emission matrix (EEMs) and synchronous fluorescence spectra have been widely used analysis techniques of fluorescence measurement. The presence of organic matter in water and wastewater defines the degree and type of pollution in water. The application of fluorescence spectroscopy to characterize dissolved organic matter (DOM) has made the water quality assessment simple and easy. With the recent advances in this technology, components of DOM are identified by employing parallel factor analysis (PARAFAC), a mathematical trilinear data modeling with EEMs. The majority of wastewater studies indicated that the fluorescence peak of EX/EM at 275nm/340nm is referred to tryptophan region (Peak T1). However, some researchers identified another fluorescence peak in the region of EX/EM at 225-237nm/340-381nm, which described the tryptophan region and labeled it as Peak T2. Generally, peak T is a protein-like component in the water sample, where T1 and T2 signals were derived from the <0.20µm fraction of pollution. Therefore, a more advanced approach, such as an online fluorescence spectrofluorometer, can be used for the online monitoring of water. The results of various waters studied by fluorescence spectroscopy indicate that changes in peak T intensity could be used for real-time wastewater quality assessment and process control of wastewater treatment works. Finally, due to its effective use in water quality assessment, the fluorescence technique is proved to be a surrogate online monitoring tool and early warning equipment.

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Insight into fluorescence properties of 14 selected toxic single-ring aromatic compounds in water: Experimental and DFT study

Cited by 13 publications

References 59 publications

Energy-level engineering of carbon dots through a post-synthetic treatment with acids and amines

Energy-level engineering of carbon dots through a post-synthetic treatment with acids and amines

Potassium carbonate-based ternary transition temperature mixture (deep eutectic analogues) for CO2 absorption: Characterizations and DFT analysis

A review on fluorescence spectroscopic analysis of water and wastewater

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