Pub Date : 2021-08-07DOI: 10.48317/IMIST.PRSM/MORJCHEM-V9I2.27618
H. Surtikanti, H. Munawaroh, U. L. Budiawati
The purpose of this current study is to design a qualitative test of preservatives in processed food to enrich materials for toxicology laboratory by utilizing simple, rapid, and eco-friendly household materials. This research employed true experimental design that involved in 58 students who enrolled in the Toxicology laboratory class. The six variety of food items containing formalin and five food items containing borax were tested qualitatively using fruit extract as natural indicator. The test equipment indicator was extracted indicators from dragon fruit ( Hylocereus polyrhizus ) and turmeric ( Curcuma longa ) using water extraction process. The results of this experiment showed that both of the extract can be used to rapidly detect the presence of formalin and borax contained in the processed food. Survey analysis showed the positive responses from students toward the implementation of home-practical exercise approach. This home-hands-on activities help them to develop their thinking and hands-on abilities through home-experiments experiences. This findings provide an alternative approach for conducting practical exercise at home and or online learning as well by utilizing easily available, safe, and affordable materials. This home-practical exercise enriched alternative strategies for conducting laboratory work during the long classroom activity closure due to Covid-19 pandemic
{"title":"Enrichment of toxicology laboratory in the new era of covid-19: preliminary qualitative test of preservatives in processed food","authors":"H. Surtikanti, H. Munawaroh, U. L. Budiawati","doi":"10.48317/IMIST.PRSM/MORJCHEM-V9I2.27618","DOIUrl":"https://doi.org/10.48317/IMIST.PRSM/MORJCHEM-V9I2.27618","url":null,"abstract":"The purpose of this current study is to design a qualitative test of preservatives in processed food to enrich materials for toxicology laboratory by utilizing simple, rapid, and eco-friendly household materials. This research employed true experimental design that involved in 58 students who enrolled in the Toxicology laboratory class. The six variety of food items containing formalin and five food items containing borax were tested qualitatively using fruit extract as natural indicator. The test equipment indicator was extracted indicators from dragon fruit ( Hylocereus polyrhizus ) and turmeric ( Curcuma longa ) using water extraction process. The results of this experiment showed that both of the extract can be used to rapidly detect the presence of formalin and borax contained in the processed food. Survey analysis showed the positive responses from students toward the implementation of home-practical exercise approach. This home-hands-on activities help them to develop their thinking and hands-on abilities through home-experiments experiences. This findings provide an alternative approach for conducting practical exercise at home and or online learning as well by utilizing easily available, safe, and affordable materials. This home-practical exercise enriched alternative strategies for conducting laboratory work during the long classroom activity closure due to Covid-19 pandemic","PeriodicalId":18768,"journal":{"name":"Moroccan Journal of Chemistry","volume":" ","pages":""},"PeriodicalIF":1.1,"publicationDate":"2021-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42375207","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2021-08-07DOI: 10.48317/IMIST.PRSM/MORJCHEM-V9I3.23059
Azize Alayli
When the wastes generated as a result of industrial production are directly released to the environment, they cause pollution of the ecosystem, which is valuable for all living things, with harmful and toxic substances and their derivatives. One of the most important of these wastes is synthetic chemical dyes. A lot of work is being done on waste management and waste disposal due to its importance. The purpose of our work was developed a new non-toxic and biodegradable biosorbent using sunflower waste material and chitosan. Later, we modified these biosorbents with nano-iron molecules to investigate the usability of this bio and nano-biosorbent in the removal of Reactive Black 5 (RB5) dye. The optimum removal conditions for RB5 dye were determined by examining the parameters (pH, temperature, contact time, etc.) for the removal of Reactive Black 5 dye. Surface and molecular changed and kinetic characterizations for bio and nano-biosorbent before and after dye removal were examined by UV-vis, SEM, TEM, FT-IR and XRD techniques. For UV-vis analysis, 597 nm was used as the highest absorbance wavelength of RB5. In paint removal studies using CS and CSN, the optimum dye removal time was found to be 90 minutes. For CS and CSN, it was determined that the optimum temperature 40 and 50 o C and acidic pH (2-4) were higher for RB5 dye removal, respectively. The superficial and molecular changes of the synthesized nano-biosorbent after its interactions with the dye have been demonstrated and explained using different techniques. It is understood from the results that it can adsorb 22.5 mg / g dye for CSN and 21.59 mg/g for CS. These removal rates and the fact that we have obtained these rates using bioabsorbent shows that the method can be used to successfully remove RB5 dye.
{"title":"Synthesis of Nano-biocomposite Adsorbent and Investigation of Remediation of Reactive Black 5 Dye from Wastewater","authors":"Azize Alayli","doi":"10.48317/IMIST.PRSM/MORJCHEM-V9I3.23059","DOIUrl":"https://doi.org/10.48317/IMIST.PRSM/MORJCHEM-V9I3.23059","url":null,"abstract":"When the wastes generated as a result of industrial production are directly released to the environment, they cause pollution of the ecosystem, which is valuable for all living things, with harmful and toxic substances and their derivatives. One of the most important of these wastes is synthetic chemical dyes. A lot of work is being done on waste management and waste disposal due to its importance. The purpose of our work was developed a new non-toxic and biodegradable biosorbent using sunflower waste material and chitosan. Later, we modified these biosorbents with nano-iron molecules to investigate the usability of this bio and nano-biosorbent in the removal of Reactive Black 5 (RB5) dye. The optimum removal conditions for RB5 dye were determined by examining the parameters (pH, temperature, contact time, etc.) for the removal of Reactive Black 5 dye. Surface and molecular changed and kinetic characterizations for bio and nano-biosorbent before and after dye removal were examined by UV-vis, SEM, TEM, FT-IR and XRD techniques. For UV-vis analysis, 597 nm was used as the highest absorbance wavelength of RB5. In paint removal studies using CS and CSN, the optimum dye removal time was found to be 90 minutes. For CS and CSN, it was determined that the optimum temperature 40 and 50 o C and acidic pH (2-4) were higher for RB5 dye removal, respectively. The superficial and molecular changes of the synthesized nano-biosorbent after its interactions with the dye have been demonstrated and explained using different techniques. It is understood from the results that it can adsorb 22.5 mg / g dye for CSN and 21.59 mg/g for CS. These removal rates and the fact that we have obtained these rates using bioabsorbent shows that the method can be used to successfully remove RB5 dye.","PeriodicalId":18768,"journal":{"name":"Moroccan Journal of Chemistry","volume":" ","pages":""},"PeriodicalIF":1.1,"publicationDate":"2021-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41806152","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2021-08-07DOI: 10.48317/IMIST.PRSM/MORJCHEM-V9I3.22346
B. U. Ugi, M. E. Obeten, V. Bassey, E. Boekom, E. Omaliko, Frederick Ugi, I. Uwah
Computational and Electrochemical Studies of Corrosion Inhibition Impact on Industrial Structural Steel (E410) by Expired Amiloride Drug in 0.5 M Solutions of HCl, H 2 SO 4 and NaHCO 3 was carried out under the following experimental and analytical methods: Mass loss, thermometric, electrochemical impedance spectroscopy, potentiodynamic polarization, Quantum chemical calculations, simulation analysis and scanning electron microscopy (SEM). Findings revealed that the inhibitor is highly effective in all the tested media with surface coverage and an inhibition efficiency of 0.99/98.6, 0.92/92.2 and 0.88/88.2 % for HCl, H 2 SO 4 and NaHCO 3 respectively. Electrochemical data revealed strong adsorption of the inhibitor in both solutions as charged transfer resistance as in the increased. Thermodynamically, the inhibitor was stabled, spontaneous, physically adsorbed and associative. The theoretical data showed an energy gap of 0.019 eV close enough to allow speedy movement of the inhibitor molecules across energy levels. A good correlation of the data was found with the Langmuir isotherm compared to the El-Awady, hence a monolayer chemical adsorption as deduced. The electrochemical, SEM and theoretical data were in agreement with those of chemical experiment confirming expired amiloride as a good inhibitor of industrial structural steel (E410) in 0.5 M solutions of HCl, H 2 SO 4 and NaHCO 3 .
{"title":"Quantum and Electrochemical Studies of Corrosion Inhibition Impact on Industrial Structural Steel (E410) by Expired Amiloride Drug in 0.5 M Solutions of HCl, H2SO4 and NaHCO3","authors":"B. U. Ugi, M. E. Obeten, V. Bassey, E. Boekom, E. Omaliko, Frederick Ugi, I. Uwah","doi":"10.48317/IMIST.PRSM/MORJCHEM-V9I3.22346","DOIUrl":"https://doi.org/10.48317/IMIST.PRSM/MORJCHEM-V9I3.22346","url":null,"abstract":"Computational and Electrochemical Studies of Corrosion Inhibition Impact on Industrial Structural Steel (E410) by Expired Amiloride Drug in 0.5 M Solutions of HCl, H 2 SO 4 and NaHCO 3 was carried out under the following experimental and analytical methods: Mass loss, thermometric, electrochemical impedance spectroscopy, potentiodynamic polarization, Quantum chemical calculations, simulation analysis and scanning electron microscopy (SEM). Findings revealed that the inhibitor is highly effective in all the tested media with surface coverage and an inhibition efficiency of 0.99/98.6, 0.92/92.2 and 0.88/88.2 % for HCl, H 2 SO 4 and NaHCO 3 respectively. Electrochemical data revealed strong adsorption of the inhibitor in both solutions as charged transfer resistance as in the increased. Thermodynamically, the inhibitor was stabled, spontaneous, physically adsorbed and associative. The theoretical data showed an energy gap of 0.019 eV close enough to allow speedy movement of the inhibitor molecules across energy levels. A good correlation of the data was found with the Langmuir isotherm compared to the El-Awady, hence a monolayer chemical adsorption as deduced. The electrochemical, SEM and theoretical data were in agreement with those of chemical experiment confirming expired amiloride as a good inhibitor of industrial structural steel (E410) in 0.5 M solutions of HCl, H 2 SO 4 and NaHCO 3 .","PeriodicalId":18768,"journal":{"name":"Moroccan Journal of Chemistry","volume":"9 1","pages":""},"PeriodicalIF":1.1,"publicationDate":"2021-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41343997","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2021-08-07DOI: 10.48317/IMIST.PRSM/MORJCHEM-V9I3.22766
Elyor Khurramov, A. Eshimbetov, S. Adizov, Khamid Khodjaniyazov
The subject of our study is 2-hydroxy-N-m-tolylacetamide (HTA), which is theoretically characterized by the amide-imidol tautomerism. The molecular and crystal structure of HTA was confirmed by X-ray diffraction analysis, and intermolecular hydrogen bonds were found in its crystal structure due to the formation of dimer form of the amide tautomer. We investigated the possibility of HTA existing in tautomeric forms using IR, UV-visible spectroscopy, as well as DFT calculations of its neutral form in the gas phase and in chloroform using the CPCM algorithm. The monomer of HTA in the amide and imidol forms was fully optimized using the DFT/6-311G(d,p) method to determine the optimal tautomeric forms and calculate the Gibbs free energies and equilibrium constants. In addition, theoretical UV and IR spectra were calculated to find key absorption bands confirming a particular tautomer. However, we were unable to capture the absorption bands responsible for the tautomeric forms in the UV and IR spectra. The stability of the amide form relative to the imidol form was determined based on the DFT calculations. The DFT calculations clearly show the existence of the amide-imidol tautomers in solution.
{"title":"2-Hydroxy-N-m-tolyl-acetamide: Optic spectroscopy, X-ray Crystallography and DFT study","authors":"Elyor Khurramov, A. Eshimbetov, S. Adizov, Khamid Khodjaniyazov","doi":"10.48317/IMIST.PRSM/MORJCHEM-V9I3.22766","DOIUrl":"https://doi.org/10.48317/IMIST.PRSM/MORJCHEM-V9I3.22766","url":null,"abstract":"The subject of our study is 2-hydroxy-N-m-tolylacetamide (HTA), which is theoretically characterized by the amide-imidol tautomerism. The molecular and crystal structure of HTA was confirmed by X-ray diffraction analysis, and intermolecular hydrogen bonds were found in its crystal structure due to the formation of dimer form of the amide tautomer. We investigated the possibility of HTA existing in tautomeric forms using IR, UV-visible spectroscopy, as well as DFT calculations of its neutral form in the gas phase and in chloroform using the CPCM algorithm. The monomer of HTA in the amide and imidol forms was fully optimized using the DFT/6-311G(d,p) method to determine the optimal tautomeric forms and calculate the Gibbs free energies and equilibrium constants. In addition, theoretical UV and IR spectra were calculated to find key absorption bands confirming a particular tautomer. However, we were unable to capture the absorption bands responsible for the tautomeric forms in the UV and IR spectra. The stability of the amide form relative to the imidol form was determined based on the DFT calculations. The DFT calculations clearly show the existence of the amide-imidol tautomers in solution.","PeriodicalId":18768,"journal":{"name":"Moroccan Journal of Chemistry","volume":" ","pages":""},"PeriodicalIF":1.1,"publicationDate":"2021-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42582196","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2021-08-07DOI: 10.48317/IMIST.PRSM/MORJCHEM-V9I3.23521
Sanae Rezouki, A. Allali, Najat Touati, D. Mansouri, N. Eloutassi, M. Fadli
In order to assess the water quality of the Inaouen Wadi and its main tributaries, a monitoring of the physico-chemical parameters of twelve stations has been carried out during an entire annual cycle (year 2019). We measured ten parameters (T°, pH, electrical conductivity, total hardness, sulphates, ortho-phosphates, dissolved oxygen and nitrogen compounds) and five heavy metals were determined (iron, zinc, copper, lead, silver). The upstream stations (S1, S3, S4, S5 and S6) are the most polluted. These stations have the highest sulphate, ortho-phosphate, biological oxygen demand and nitrogen compounds. This pollution is a consequence of the solid and liquid wild discharges brought by the S1 and S5 tributaries and the urban agglomerations installed on the Inaouen river banks, which have a direct and important impact on the quality of water in the whole wadi. In addition, heavy metals (Zn, Iron, Ag and Cu) present high levels upstream of the Inaouen while passing downstream. A statistical multi-variate study using PCA (Principal Component Analysis) revealed that the content of these parameters remains low downstream of this river (S11) and the tributaries S10, S9 and S7 compared to upstream (S5). This pollution generated upstream is mainly caused by human actions (wastewater discharges, agricultural and industrial activities) without prior treatment. The main factors that reduce the pollution load downstream of the Inaouen wadi are self-purification and the tributaries leaving the Middle Atlas characterized by good water quality.
{"title":"Spatio-temporal evolution of the physico-chemical parameters of the Inaouen wadi and its tributaries","authors":"Sanae Rezouki, A. Allali, Najat Touati, D. Mansouri, N. Eloutassi, M. Fadli","doi":"10.48317/IMIST.PRSM/MORJCHEM-V9I3.23521","DOIUrl":"https://doi.org/10.48317/IMIST.PRSM/MORJCHEM-V9I3.23521","url":null,"abstract":"In order to assess the water quality of the Inaouen Wadi and its main tributaries, a monitoring of the physico-chemical parameters of twelve stations has been carried out during an entire annual cycle (year 2019). We measured ten parameters (T°, pH, electrical conductivity, total hardness, sulphates, ortho-phosphates, dissolved oxygen and nitrogen compounds) and five heavy metals were determined (iron, zinc, copper, lead, silver). The upstream stations (S1, S3, S4, S5 and S6) are the most polluted. These stations have the highest sulphate, ortho-phosphate, biological oxygen demand and nitrogen compounds. This pollution is a consequence of the solid and liquid wild discharges brought by the S1 and S5 tributaries and the urban agglomerations installed on the Inaouen river banks, which have a direct and important impact on the quality of water in the whole wadi. In addition, heavy metals (Zn, Iron, Ag and Cu) present high levels upstream of the Inaouen while passing downstream. A statistical multi-variate study using PCA (Principal Component Analysis) revealed that the content of these parameters remains low downstream of this river (S11) and the tributaries S10, S9 and S7 compared to upstream (S5). This pollution generated upstream is mainly caused by human actions (wastewater discharges, agricultural and industrial activities) without prior treatment. The main factors that reduce the pollution load downstream of the Inaouen wadi are self-purification and the tributaries leaving the Middle Atlas characterized by good water quality.","PeriodicalId":18768,"journal":{"name":"Moroccan Journal of Chemistry","volume":" ","pages":""},"PeriodicalIF":1.1,"publicationDate":"2021-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42477630","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2021-08-07DOI: 10.48317/IMIST.PRSM/MORJCHEM-V9I3.23865
M. Bahadi, N. Salih, J. Salimon
Oleic acid (OA) is a monounsaturated fatty acid and natural constituent of a number of foods, particularly plant oils. In this work, palm OA epoxidation was performed using formic acid and hydrogen peroxide. The epoxidation of OA showed that the relative conversion of oxirane oxygen (RCO) 97.4% with 85.3 % yield. The FTIR spectrum of epoxide oleic acid (EOA) clearly showed the signals at 1701 and 845 cm -1 attributed to C=O (carboxylic acid) and oxirane ring groups, respectively. The 1 H and 13 C NMR analysis showed the chemical shift of (-CH-O-CH-) group at 2.93 and the 54.30-57.40 ppm, respectively, for EOA. The bioplastic polyester was prepared from EOA as monomer through the polycondensation polymerization at 120 °C with different polymerization times (6, 12, 18, 24 and 30 hr). The synthesized bioplastic polyester showed about 97 % yield. The FTIR spectra showed the peaks of C=O and C-O of ester carbonyl group appeared at 1735 cm -1 and 1244 cm -1 respectively. The 1 H NMR showed the proton ester group -COO-CH- an appeared at 4.7 ppm while the 13 C NMR showed C=O ester appeared at 173.79 ppm. The molecular weights of bioplastic polyester were between 1963 g/mol to 5501 g/mol and having a glass transition of -19 °C. The thermal degradations of the bioplastic polyester occurred at temperatures higher than 328 °C. The synthesized bioplastic is plausible to be used as plastic wrapping material.
{"title":"Synthesis and characterization of palm oleic acid based polyester for bioplastic applications","authors":"M. Bahadi, N. Salih, J. Salimon","doi":"10.48317/IMIST.PRSM/MORJCHEM-V9I3.23865","DOIUrl":"https://doi.org/10.48317/IMIST.PRSM/MORJCHEM-V9I3.23865","url":null,"abstract":"Oleic acid (OA) is a monounsaturated fatty acid and natural constituent of a number of foods, particularly plant oils. In this work, palm OA epoxidation was performed using formic acid and hydrogen peroxide. The epoxidation of OA showed that the relative conversion of oxirane oxygen (RCO) 97.4% with 85.3 % yield. The FTIR spectrum of epoxide oleic acid (EOA) clearly showed the signals at 1701 and 845 cm -1 attributed to C=O (carboxylic acid) and oxirane ring groups, respectively. The 1 H and 13 C NMR analysis showed the chemical shift of (-CH-O-CH-) group at 2.93 and the 54.30-57.40 ppm, respectively, for EOA. The bioplastic polyester was prepared from EOA as monomer through the polycondensation polymerization at 120 °C with different polymerization times (6, 12, 18, 24 and 30 hr). The synthesized bioplastic polyester showed about 97 % yield. The FTIR spectra showed the peaks of C=O and C-O of ester carbonyl group appeared at 1735 cm -1 and 1244 cm -1 respectively. The 1 H NMR showed the proton ester group -COO-CH- an appeared at 4.7 ppm while the 13 C NMR showed C=O ester appeared at 173.79 ppm. The molecular weights of bioplastic polyester were between 1963 g/mol to 5501 g/mol and having a glass transition of -19 °C. The thermal degradations of the bioplastic polyester occurred at temperatures higher than 328 °C. The synthesized bioplastic is plausible to be used as plastic wrapping material.","PeriodicalId":18768,"journal":{"name":"Moroccan Journal of Chemistry","volume":" ","pages":""},"PeriodicalIF":1.1,"publicationDate":"2021-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42880369","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2021-08-07DOI: 10.48317/IMIST.PRSM/MORJCHEM-V9I3.21628
N. Ezarfi, A. Benjelloun, M. Benzakour, M. Mcharfi
Two potential energy surfaces PESs in the lowest energy multiplicities triplet 3 A'' and singlet 1 A' for the dioxide of heavy metals of the group 12 Zn(O 2 ), Cd(O 2 ) and Hg(O 2 ) have been studied through DFT methods with the B3LYP functional. The core electrons of Zn (30 electrons), Cd (48 electrons) and Hg (60 electrons) are represented by pseudopotential ECP and the valences electrons are explicitly treated with the quasi-relativistic basis MWB and the full relativist basis AVTZ-PP. Both linear C ∞v and D ∞h or bent C s and cyclic C 2v structures of M(O 2 )have been considered in this work. The different pathways of dissociation and formation of M(O 2 ) and their dissociative limits M+O 2 and MO+O have been examined to discuss the stability of these molecules. Structural, spectroscopic and thermodynamic properties of stationary points are presented and compared with previous theoretical and experimental studies.
{"title":"DFT study of molecular properties , potential energy surface and Stability of the dioxide of the group 12 M(O2): M=Zn, Cd and Hg","authors":"N. Ezarfi, A. Benjelloun, M. Benzakour, M. Mcharfi","doi":"10.48317/IMIST.PRSM/MORJCHEM-V9I3.21628","DOIUrl":"https://doi.org/10.48317/IMIST.PRSM/MORJCHEM-V9I3.21628","url":null,"abstract":"Two potential energy surfaces PESs in the lowest energy multiplicities triplet 3 A'' and singlet 1 A' for the dioxide of heavy metals of the group 12 Zn(O 2 ), Cd(O 2 ) and Hg(O 2 ) have been studied through DFT methods with the B3LYP functional. The core electrons of Zn (30 electrons), Cd (48 electrons) and Hg (60 electrons) are represented by pseudopotential ECP and the valences electrons are explicitly treated with the quasi-relativistic basis MWB and the full relativist basis AVTZ-PP. Both linear C ∞v and D ∞h or bent C s and cyclic C 2v structures of M(O 2 )have been considered in this work. The different pathways of dissociation and formation of M(O 2 ) and their dissociative limits M+O 2 and MO+O have been examined to discuss the stability of these molecules. Structural, spectroscopic and thermodynamic properties of stationary points are presented and compared with previous theoretical and experimental studies.","PeriodicalId":18768,"journal":{"name":"Moroccan Journal of Chemistry","volume":" ","pages":""},"PeriodicalIF":1.1,"publicationDate":"2021-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48253146","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2021-08-07DOI: 10.48317/IMIST.PRSM/MORJCHEM-V9I3.23462
Imelda Imelda
Abstract Dye Sensitized Solar Cells (DSSCs) are the most efficient third-generation solar cell to use because they have good chemical stability, low production cost, and environmental-friendly. Dyes have an important role on DSSCs, which is functioned as sensitizer (light-sensitizer). In this study, the modification of dyes was performed to produce a better light-absorption value. This study analyzed the D– π –A type of dyes (Donor– π conjugation–Acceptor) with coumarin donor and formic acid acceptor, then the π- conjugation was varied with butadiene, dicyclopentadiene, dipirol, difuran, and dithiophene molecules which later symbolized as dyes 1, 2, 3, 4, and 5. This study used Gaussian 16W program packaged with DFT (Density Functional Theory) and TD-DFT (Time Dependent-DFT) measurement methods as well as B3LYP/6-31G Basis Set. The analysis descriptors were HOMO (Highest Occupied Molecular Orbital) and LUMO (Lowest Unoccupied Molecular Orbital energies, band gap (∆E), HOMO and LUMO contours, excitation energy (Eeks), excitation wavelength (λeks), oscillator strength (f) and LHE (Light Harvesting Efficiency). The measurement results showed that all dyes were capable of absorbing light unto the visible light area and the dye 3 produced the light absorption on the longer wavelength. It has been concluded that coumarin-based D-π-A type of dyes can improve the efficiency of light absorption on DSSCs.
{"title":"COMPUTATIONAL DESIGN OF NOVEL COUMARIN SENSITIZERS TO IMPROVE THE EFFICIENCY OF SOLAR CELLS","authors":"Imelda Imelda","doi":"10.48317/IMIST.PRSM/MORJCHEM-V9I3.23462","DOIUrl":"https://doi.org/10.48317/IMIST.PRSM/MORJCHEM-V9I3.23462","url":null,"abstract":"Abstract Dye Sensitized Solar Cells (DSSCs) are the most efficient third-generation solar cell to use because they have good chemical stability, low production cost, and environmental-friendly. Dyes have an important role on DSSCs, which is functioned as sensitizer (light-sensitizer). In this study, the modification of dyes was performed to produce a better light-absorption value. This study analyzed the D– π –A type of dyes (Donor– π conjugation–Acceptor) with coumarin donor and formic acid acceptor, then the π- conjugation was varied with butadiene, dicyclopentadiene, dipirol, difuran, and dithiophene molecules which later symbolized as dyes 1, 2, 3, 4, and 5. This study used Gaussian 16W program packaged with DFT (Density Functional Theory) and TD-DFT (Time Dependent-DFT) measurement methods as well as B3LYP/6-31G Basis Set. The analysis descriptors were HOMO (Highest Occupied Molecular Orbital) and LUMO (Lowest Unoccupied Molecular Orbital energies, band gap (∆E), HOMO and LUMO contours, excitation energy (Eeks), excitation wavelength (λeks), oscillator strength (f) and LHE (Light Harvesting Efficiency). The measurement results showed that all dyes were capable of absorbing light unto the visible light area and the dye 3 produced the light absorption on the longer wavelength. It has been concluded that coumarin-based D-π-A type of dyes can improve the efficiency of light absorption on DSSCs.","PeriodicalId":18768,"journal":{"name":"Moroccan Journal of Chemistry","volume":" ","pages":""},"PeriodicalIF":1.1,"publicationDate":"2021-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42408246","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2021-08-07DOI: 10.48317/IMIST.PRSM/MORJCHEM-V9I3.22463
Sabah Elgamouz
The researchers’ focus has recently been directed towards finding new natural antioxidants especially those originated from plants. This work is about the screening of phytochemical constituents and the variation of total phenolic and flavonoid content for different parts of Adenocarpus bacquei (leaves and stems) harvested from Morocco. It regards also extracting its essential oil , analyzing its chemical composition by gas chromatography-mass spectrometry (GC/MS) which reveals the presence of 25 compounds where the major one is the (+)-2-Bornanone (38.26%) followed by Eucalyptol (27.74%).Yet, this essential oil proved great antioxidant capacities measured with TAC and DPPH assays. On the other hand, the phytochemical analysis of Adenocarpus bacquei‘s leaves and stems showed the existence of principal groups of secondary metabolites (tannins, flavonoids, mucilage, oses and holosides sterols and triterpenes and combined antraquinons). Quantifying total phenolic and flavonoid content of different crudes extracts of leaves and stems of Adenocarpus bacquei was done using solvents with different polarity (hexane, dichloromethane, ethyl-acetate, ethanol and water). These crude extracts’ total antioxidant activity and radical scavenging activity were respectively evaluated with the phosphomolybdenum and DPPH assays. Therefore, the results showed a simultaneous increasing in total phenolic content of crude extract and the solvent polarity. Yet, the aqueous leaves extract indicates the highest TPC. Also, the results show a significant positive correlation between TAC and DPPH assay in relation with the total phenolic and flavonoid content. These results revealed the powerful capacity of Adenocarpus bacquei’s essential oil and crudes extracts which comes to conclude that Adenocarpus bacquei can be a natural resource of antioxidants.
{"title":"Assessment of phytochemical screening, total phenolic content, antioxidant activity of leaves and stems extract from Adenocarpus bacquei and its essential oil antioxidant activity","authors":"Sabah Elgamouz","doi":"10.48317/IMIST.PRSM/MORJCHEM-V9I3.22463","DOIUrl":"https://doi.org/10.48317/IMIST.PRSM/MORJCHEM-V9I3.22463","url":null,"abstract":"The researchers’ focus has recently been directed towards finding new natural antioxidants especially those originated from plants. This work is about the screening of phytochemical constituents and the variation of total phenolic and flavonoid content for different parts of Adenocarpus bacquei (leaves and stems) harvested from Morocco. It regards also extracting its essential oil , analyzing its chemical composition by gas chromatography-mass spectrometry (GC/MS) which reveals the presence of 25 compounds where the major one is the (+)-2-Bornanone (38.26%) followed by Eucalyptol (27.74%).Yet, this essential oil proved great antioxidant capacities measured with TAC and DPPH assays. On the other hand, the phytochemical analysis of Adenocarpus bacquei‘s leaves and stems showed the existence of principal groups of secondary metabolites (tannins, flavonoids, mucilage, oses and holosides sterols and triterpenes and combined antraquinons). Quantifying total phenolic and flavonoid content of different crudes extracts of leaves and stems of Adenocarpus bacquei was done using solvents with different polarity (hexane, dichloromethane, ethyl-acetate, ethanol and water). These crude extracts’ total antioxidant activity and radical scavenging activity were respectively evaluated with the phosphomolybdenum and DPPH assays. Therefore, the results showed a simultaneous increasing in total phenolic content of crude extract and the solvent polarity. Yet, the aqueous leaves extract indicates the highest TPC. Also, the results show a significant positive correlation between TAC and DPPH assay in relation with the total phenolic and flavonoid content. These results revealed the powerful capacity of Adenocarpus bacquei’s essential oil and crudes extracts which comes to conclude that Adenocarpus bacquei can be a natural resource of antioxidants.","PeriodicalId":18768,"journal":{"name":"Moroccan Journal of Chemistry","volume":" ","pages":""},"PeriodicalIF":1.1,"publicationDate":"2021-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47801314","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2021-08-07DOI: 10.48317/IMIST.PRSM/MORJCHEM-V9I3.22269
A. M. El-Didamony
A spectrofluorimetric method for the determination of antidepressant drugs namely citalopram (CIT) and desvenlafaxine (DSV) in tablets has been developed. The method is based on native fluorescence of these drugs in micellar solution of sodium dodecyl sulfate (SDS). The wavelengths of excitation and emission were 240 nm and 595 nm for citalopram and 225 nm and 600 nm for desvenlafaxine. The method allows the determination of 0.8-8.0 μg mL -1 of citalopram and 0.4-4.0 μg mL -1 of desvenlafaxine in presence of 18 mM SDS, in an acetate-HCl buffer solution of pH=5. The limits of detection (LOD) were 0.043 and 0.034 μg mL -1 for CIT and DSV, respectively. The fluorescence properties of CIT and DSV in micellar media were also studied. This method has been successfully applied to determination of the two drugs in tablets with satisfactory results.
{"title":"Spectrofluorimetric Determination of Citalopram and Desvenlafaxine Antidepressant Drugs in Micellar Medium","authors":"A. M. El-Didamony","doi":"10.48317/IMIST.PRSM/MORJCHEM-V9I3.22269","DOIUrl":"https://doi.org/10.48317/IMIST.PRSM/MORJCHEM-V9I3.22269","url":null,"abstract":"A spectrofluorimetric method for the determination of antidepressant drugs namely citalopram (CIT) and desvenlafaxine (DSV) in tablets has been developed. The method is based on native fluorescence of these drugs in micellar solution of sodium dodecyl sulfate (SDS). The wavelengths of excitation and emission were 240 nm and 595 nm for citalopram and 225 nm and 600 nm for desvenlafaxine. The method allows the determination of 0.8-8.0 μg mL -1 of citalopram and 0.4-4.0 μg mL -1 of desvenlafaxine in presence of 18 mM SDS, in an acetate-HCl buffer solution of pH=5. The limits of detection (LOD) were 0.043 and 0.034 μg mL -1 for CIT and DSV, respectively. The fluorescence properties of CIT and DSV in micellar media were also studied. This method has been successfully applied to determination of the two drugs in tablets with satisfactory results.","PeriodicalId":18768,"journal":{"name":"Moroccan Journal of Chemistry","volume":" ","pages":""},"PeriodicalIF":1.1,"publicationDate":"2021-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48368918","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
京公网安备 11010802042870号
京ICP备2023020795号-1
扫码关注我们
求助内容：
应助结果提醒方式：