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20 results on '"Achour, Youness"'

6. Assessment of adsorptive competition of two antibiotics removal from aqueous media onto activated watermelon seeds: experimental and theoretical study using DFT method.

Author

Imane, Nadir, El Kassimi, Aziz, Achour, Youness, El Himri, Mamoune, Lazar, Said, Rafqah, Salah, Laamari, My Rachid, and El Haddad, Mohammadine

Subjects
DENSITY functionals, DENSITY functional theory, NUCLEOPHILES, ANTIBIOTICS, ADSORPTION capacity
Abstract

Activated Watermelon seeds (AC-WmS) were successfully used as adsorbent for the competition removal of two antibiotics Sulphamethazine (SMT) and Sulfamethoxazole (SMX) from aqueous media in single and binary systems. The effects of various parameters influencing the adsorptive competition of SMT and SMT, such as contact time, adorbent dose and pH on the adsorption extent were investigated and examined in a batch mode. The pH zero-pointcharge of AC-WmS-500 is pHZPC = 5.8. The adsorption capacities are 97.8 mg/g and 109.25 mg/g for SMT and SMX, respectively. Equilibrium data were well represented by the Freundlich model for SMT and SMX in binary system. The qmax of SMX in the single system was decreased from 97.8 to 35.16 mg/g. Theoretical study was made for the determination of the charge density on the sites of the reagents, the prediction of the electrophilic/nucleophilic character of the reagents, the prediction of the local reactivity of the reagents, the indices of local electrophily and of nucleophily, by the method of the density functional theory DFT/B3LYP, with the base 6–311 G (d, p) shows that the competitive adsorption between the two antibiotics were observed and it was noticed that SMT was favoured as well as being more electrophilic than SMX, and greater interaction with surface sites in the single and binary system with an removal efficiency forSMT and SMX of 94% and 85%, respectively. The theoretical results are in good accordance with the experimental data reported. [ABSTRACT FROM AUTHOR]

Published
2023
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8. DFT Study and Synthesis of Novel Bioactive Bispyrazole using Mg/Al-LDH as a Solid Base Catalyst

Author

Ouchetto Hajiba, Hafid Abderrafia, Achour Youness, Akhramez Soufiane, Dib Mustapha, El Haddad Mohammadine, Bahsis Lahoucine, and Khouili Mostafa

Subjects
Chemistry, Solid base, Catalysis, Nuclear chemistry
Abstract

Objective: To synthesize novel bispyrazole heterocyclic molecules may have important biological activities and thus can serve as good candidates for pharmaceutical applications. Methods: The bispyrazole derivatives 3a-m were prepared by the condensation reaction of substituted aromatic aldehydes with 1,3-diketo-N-phenylpyrazole by using Mg/Al-LDH as a heterogeneous catalyst under THF solvent at the refluxing temperature. Results: This protocol describes the synthesis of bioactive compounds under mild reaction conditions, with good yields, and easiness of the catalyst separation from the reaction mixture. Furthermore, a mechanistic study has been performed by using DFT calculations to explain the observed selectivity of the condensation reaction between aryl aldehyde and 1,3- diketo-N-phenylpyrazole via Knoevenagel reaction. The local electrophilicity/ nucleophilicity explains correctly the experimental finding. Conclusion: In summary, the pharmacologically interesting bis-pyrazole derivatives were synthesized through Mg/Al-LDH as a solid base catalyst, in THF as a solvent. The synthesized bioactive compounds containing the pyrazole ring may have important biological activities and thus can serve as good candidates for pharmaceutical applications. Therefore, the catalyst Mg/Al-LDH showed high catalytic activity. Besides, a series of bispyrazole molecules were synthesized with a good yield and easy separation of the catalyst by simple filtration. Moreover, DFT calculations and reactivity indexes were used to explain the selectivity of the condensation reaction between aryl benzaldehyde and 1,3-diketo-N-phenylpyrazole via Knoevenagel reaction, and the results were in good agreement with the experimental finding.

Published
2021

9. Removal of two cationic dyes from aqueous solutions by adsorption onto local clay: experimental and theoretical study using DFT method.

Author

El Kassimi, Aziz, Achour, Youness, El Himri, Mamoune, Laamari, Rachid, and El Haddad, Mohammadine

Subjects
*BASIC dyes, *POINTS of zero charge, *AQUEOUS solutions, *ENERGY dispersive X-ray spectroscopy, *X-ray fluorescence, *CLAY
Abstract

The main objective of this study was to investigate the potential of Natural Safiot Clay (NSC) obtained from Safi city (Morocco), as an adsorbent for the removal of two cationic dyes such as Basic Blue 9 (BB9) and Basic Yellow 28 (BY28) from single and binary systems in aqueous solutions. Natural safiot clay was characterised using different physical-chemical methods, including X-ray fluorescence, Energy Dispersive X-ray spectroscopy (EDX), Fourier Transform Infrared (FT-IR) and pH of the point of zero charge (pHZPC). X-ray fluorescence results indicate high percentages of SiO2 (47.44%) and Al2O3 (31.24%). FT-IR spectrum identified kaolinite as the major mineral phase in the presence of quartz, calcite, and dolomite. The effects of various experimental parameters, such as initial dye concentration, adsorbent dose, initial pH and contact time on the adsorption extent were investigated and examined in a batch mode. For both dyes and in single and binary systems, the dye removal efficiency increases with increasing adsorbent dose, decreases with increasing initial dye concentration and varied with dye solution pH. Moreover, the experimental results indicate that the Langmuir model and the pseudo-second-order provide the best correlation of the experimental data in the two systems studied. The electrophilicity power of dyes affects the removal efficiency. The theoretical study proves that BB9 (ω = 6.178) is more electrophilic than BY28 (ω = 2.480), and more interactions with surface sites in the single and binary system with a removal efficiency of 96.20% to 95.57% and 85.32% to 61.48% for BB9 and BY28, respectively. The theoretical results are in good accordance with the experimental data reported. [ABSTRACT FROM AUTHOR]

Published
2023
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10. Optimization of preparation conditions of highly efficient activated carbon for use in water treatment – experimental design approach.

Author

El Kassimi, Aziz, Achour, Youness, El Himri, Mamoune, Laamari, My Rachid, and El Haddad, Mohammadine

Subjects
*ACTIVATED carbon, *WATER purification, *WATER use, *EXPERIMENTAL design, *CHROMIUM removal (Water purification), *MUSKMELON
Abstract

The objective of this study was the utilisation of Cucumis melo biomass as a new precursor to produce highly efficient activated carbons by chemical activation method using phosphoric acid (H3PO4) as the activating agent and their evaluation with high removal efficiency (%) values of SN, BPA and Cr (VI). The effects of four factors controlling the activation process, such as time of activation (1–3 h), the temperature of activation (300–500°C), the concentration of H3PO4 (1.5–2.5 mol/L) and contact time (60–90 min) were used. In order to reduce the number of experiments, full factorial experimental design at two levels (24) were carried out in order to achieve simultaneously optimal preparation conditions and high removal of SN, BPA and Cr (VI). The experimental results showed that the removal efficiency of SN and BPA onto activated carbons was more influenced by the temperature of activation and time of activation with a positive effect. Further, and in same as, the interaction between time of activation and temperature of activation had a negative effect on the SN and BPA removal. While the factors influenced the chromium removal are the H3PO4 concentration and the temperature of activation with a positive effect. Moreover, the interaction between the temperature of activation and H3PO4 concentration had a negative impact for chromium ions removal. Based on the statistical data, the best conditions for the removal of SN, BPA and Cr (VI) by the prepared activated carbon samples were investigated. The maximum removal efficiency of SN, BPA and Cr (VI) obtained under these experimental conditions were 94.20%, 94.14% and 96.80% respectively. Thus, the characterisation results showed that the surface of cucumis melo activated carbon has acidic nature and have a large amount of acidic functional groups with a BET surface area of 407.94 m2/g. [ABSTRACT FROM AUTHOR]

Published
2023
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19. DFT Study and Synthesis of Novel Bioactive Bispyrazole using Mg/Al-LDH as a Solid Base Catalyst

Author

Akhramez, Soufiane, Achour, Youness, Dib, Mustapha, Bahsis, Lahoucine, Ouchetto, Hajiba, Hafid, Abderrafia, Khouili, Mostafa, and El Haddad, Mohammadine

Abstract

Objective: To synthesize novel bispyrazole heterocyclic molecules may have important biological activities and thus can serve as good candidates for pharmaceutical applications. Methods: The bispyrazole derivatives 3a-m were prepared by the condensation reaction of substituted aromatic aldehydes with 1,3-diketo-N-phenylpyrazole by using Mg/Al-LDH as a heterogeneous catalyst under THF solvent at the refluxing temperature. Results: This protocol describes the synthesis of bioactive compounds under mild reaction conditions, with good yields, and easiness of the catalyst separation from the reaction mixture. Furthermore, a mechanistic study has been performed by using DFT calculations to explain the observed selectivity of the condensation reaction between aryl aldehyde and 1,3- diketo-N-phenylpyrazole via Knoevenagel reaction. The local electrophilicity/ nucleophilicity explains correctly the experimental finding. Conclusion: In summary, the pharmacologically interesting bis-pyrazole derivatives were synthesized through Mg/Al-LDH as a solid base catalyst, in THF as a solvent. The synthesized bioactive compounds containing the pyrazole ring may have important biological activities and thus can serve as good candidates for pharmaceutical applications. Therefore, the catalyst Mg/Al-LDH showed high catalytic activity. Besides, a series of bispyrazole molecules were synthesized with a good yield and easy separation of the catalyst by simple filtration. Moreover, DFT calculations and reactivity indexes were used to explain the selectivity of the condensation reaction between aryl benzaldehyde and 1,3-diketo-N-phenylpyrazole viaKnoevenagel reaction, and the results were in good agreement with the experimental finding.

Published
2020
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20. Use of Natural Safiot Clay for the Removal of Chemical Substances from Aqueous Solutions by Adsorption : A Combined Experimental and Theoretical Study

Author

El Kassimi, Aziz, Achour, Youness, Yazid, Hicham, El Himri, Mamoune, Laamari, Rachid, and El Haddad, Mohammdine

Subjects
Science / Earth Sciences
Abstract

The main objective of this work was to investigate the potential of Natural Safiot Clay (NSC), as an adsorbent for the removal of two cationic dyes such as Basic Blue 9 (BB9) and Basic Yellow 28 (BY28) from single and binary systems in aqueous solutions. For this, the effects of three factors controlling the adsorption process, such as initial dye concentration, adsorbent dose, and initial pH on the adsorption extent, were investigated and examined. The natural safiot clay was characterized using the following technique: energy-dispersive X-ray spectroscopy (EDX), scanning electron microscopy (SEM), DRX, and Fourier transform infrared (FT-IR) and pH of the point of zero charge (pHZPC). Energy-dispersive X-ray spectroscopy results indicate high percentages of Silica and Alumina. FT-IR spectrum identified kaolinite as the major mineral phase in the presence of quartz, calcite, and dolomite. The quantum theoretical study confirms the experimental results, through the study of the global and local reactivity and the electrophilicity power of the dyes. The electrophilicity power of dyes affects the removal efficiency. The theoretical study proves that BB9 (ω = 6.178) is more electrophilic than BY28 (ω = 2.480) and more interactions with surface sites. The results of the molecular dynamics simulation indicate that the dyes are adsorbed parallel to the surface of natural Safi clay (kaolinite), implying the strong interaction with the kaolinite atoms. All the results of quantum chemistry calculations and simulations of molecular dynamics are in perfect agreement with the results of the experimental study.

Published
2019

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