OH-initiated transformation and hydrolysis of aspirin in AOPs system: DFT and experimental studies

He, Lin; Sun, Xiaomin; Zhu, Fanping; Ren, Shaojie; Wang, Shuguang

doi:10.1016/j.scitotenv.2017.03.041

Cited by 39 publications

(8 citation statements)

References 33 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The computational details about the energy change in the solution provide the proof about the interaction of molecules in the mixture, studied by optimizing the frequency of sole and mixture of isomers in the ground state (electronic supplementary material, S3). The thermal correction to the energy, thermal correction to enthalpy and thermal correction to Gibbs free energy show variations in the study of sole molecules and mixtures [ 49 ]. These energy variations were studied at ground state, and the results show good agreement with experimental results.…”

Section: Resultsmentioning

confidence: 99%

Fluorescence and photophysical properties of xylene isomers in water: with experimental and theoretical approaches

Khan¹,

Wu²,

Liu³

et al. 2018

R. Soc. open sci.

View full text Add to dashboard Cite

A thorough analysis of the photophysical properties involved in electronic transitions in excitation–emission spectra of xylene isomers has been carried out using the time-dependent density functional theory (PBEPBE/6-31 + G(d,p)) method. For the first time a structural and spectroscopic investigation to distinguish isomers of xylene, a widespread priority pollutant, was conducted experimentally and theoretically. The fluorescence properties of xylene isomers (sole and mixture (binary and ternary)) in water were studied. The fluorescence peak intensities of xylenes were linearly correlated to concentration, in the order of p-xylene > o-xylene > m-xylene at an excitation/emission wavelength (ex/em) of 260 nm/285 nm for o-, m-xylene and ex/em 265 nm/290 nm for p-xylene at the same concentration. The theoretical excitation/emission wavelengths were at ex/em 247 nm/267 nm, 248 nm/269 nm and 251 nm/307 nm for o-, m- and p-xylene, respectively. The vertical excitation and emission state energies of p-xylene (ex/em 4.94 eV/4.03 eV) were lower and the internal conversion energy difference (0.90 eV) was higher than those of m-xylene (ex/em 5.00 eV/4.60 eV) (0.4 eV) and o-xylene (ex/em 5.02 eV/4.64 eV) (0.377 eV). The order of theoretical emission and oscillator strength (0.0187 > 0.0175 > 0.0339) for p-xylene > o-xylene > m-xylene was observed to be in agreement with the experimental fluorescence intensities. These findings provide a novel fast method to distinguish isomers based on their photophysical properties.

show abstract

Section: Resultsmentioning

confidence: 99%

Fluorescence and photophysical properties of xylene isomers in water: with experimental and theoretical approaches

Khan¹,

Wu²,

Liu³

et al. 2018

R. Soc. open sci.

View full text Add to dashboard Cite

show abstract

“…The frontier orbital theory suggests that the position with the highest frontier electron density (FED) is the one most likely to be attacked by an OH radical. , Thus, FED can be used to predict the position as to where the OH-addition reaction is most likely to occur and has been well applied to numerous aromatic compounds. − According to the frontier orbital theory proposed by Fukui et al, by the use of the coefficient of each atomic orbital to produce the Frontier movement, C ri , the FED ( f r ) for a radical reaction can be calculated as follows where r is the number of carbon atoms in i : 2s, 2ps, 2py, and 2pz orbitals.…”

Section: Experimental and Theoretical Methodsmentioning

confidence: 99%

Kinetic and Theoretical Study of the Atmospheric Aqueous-Phase Reactions of OH Radicals with Methoxyphenolic Compounds

Schaefer

Otto

et al. 2019

J. Phys. Chem. A

Self Cite

View full text Add to dashboard Cite

Methoxyphenols, which are emitted through biomass burning, are an important species in atmospheric chemistry. In the present study, temperature-dependent aqueous-phase OH radical reactions of six methoxyphenols and two related phenols have been investigated through laser flash photolysis and the density functional theory. The rate constants obtained were in a range of (1.1−1.9) × 10 10 L molWe derived the parameters of these reactions from the obtained T-dependent rate constants and found a mean Arrhenius activation energy of 16.9 kJ mol −1 . The diffusion rate constants were calculated for each case and compared to the measured ones. Generally, the rate constants are found to be close to fully diffusion-controlled (k diff = (1.4−1.5) × 10 10 L mol −1 s −1 for all reactions). A structure−function relationship was established through the measurement result, which could be used for predicting unknown rate constants of other phenolic compounds. All of these findings are expected to enhance the predictive capabilities of models, such as the chemical aqueous-phase radical mechanism.

show abstract

“…Since the origin of the frontier orbital theory, both the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) have been in the spotlight for explaining several patterns in chemical reactivity. The mean of HOMO-LUMO orbitals has explained specific reactions such as hydrolysis [26][27][28][29][30], redox [31,32], and gas-phase elimination reactions [33,34]. More recently, the influence of the frontier orbital on biological activity has been taken into account.…”

Section: Molecular Orbitalsmentioning

confidence: 99%

Modelling the Anti-Methicillin-Resistant Staphylococcus Aureus (MRSA) Activity of Cannabinoids: A QSAR and Docking Study

2020

View full text Add to dashboard Cite

Twenty-four cannabinoids active against MRSA SA1199B and XU212 were optimized at WB97XD/6-31G(d,p), and several molecular descriptors were obtained. Using a multiple linear regression method, several mathematical models with statistical significance were obtained. The robustness of the models was validated, employing the leave-one-out cross-validation and Y-scrambling methods. The entire data set was docked against penicillin-binding protein, iso-tyrosyl tRNA synthetase, and DNA gyrase. The most active cannabinoids had high affinity to penicillin-binding protein (PBP), whereas the least active compounds had low affinities for all of the targets. Among the cannabinoid compounds, Cannabinoid 2 was highlighted due to its suitable combination of both antimicrobial activity and higher scoring values against the selected target; therefore, its docking performance was compared to that of oxacillin, a commercial PBP inhibitor. The 2D figures reveal that both compounds hit the protein in the active site with a similar type of molecular interaction, where the hydroxyl groups in the aromatic ring of cannabinoids play a pivotal role in the biological activity. These results provide some evidence that the anti-Staphylococcus aureus activity of these cannabinoids may be related to the inhibition of the PBP protein; besides, the robustness of the models along with the docking and Quantitative Structure–Activity Relationship (QSAR) results allow the proposal of three new compounds; the predicted activity combined with the scoring values against PBP should encourage future synthesis and experimental testing.

show abstract

OH-initiated transformation and hydrolysis of aspirin in AOPs system: DFT and experimental studies

Cited by 39 publications

References 33 publications

Fluorescence and photophysical properties of xylene isomers in water: with experimental and theoretical approaches

Fluorescence and photophysical properties of xylene isomers in water: with experimental and theoretical approaches

Kinetic and Theoretical Study of the Atmospheric Aqueous-Phase Reactions of OH Radicals with Methoxyphenolic Compounds

Modelling the Anti-Methicillin-Resistant Staphylococcus Aureus (MRSA) Activity of Cannabinoids: A QSAR and Docking Study

Contact Info

Product

Resources

About