Pub Date : 2021-09-01DOI: 10.22036/PCR.2021.252500.1845
A. Ashrafi, M. M. Alavianmehr, D. Mohammad-Aghaie, R. Yousefi, M. G. Haghighi, A. Moosavi-Movahedi, Navid Soltani Rad
Mutual interactions of human serum albumin (HSA) with the two binuclear platinum complexes, containing [(bhq)Pt(dppm)2(Cl)Pt(bhq)(Cl)] (1) and [(bhq)Pt(dppm)2(PhMe)Pt(bhq)(CO2CF3)] (2), in which bhq=benzo[h]quinoline, and dppm=bis(diphenylphosphino) methane, were thoroughly investigated using spectroscopic and molecular modeling techniques. In this respect, fluorescence, Ultraviolet-Visible (UV-Vis) and circular dichroism (CD) spectroscopies, along with the docking and molecular dynamics simulations (MD) were utilized. Analysis of spectroscopic and MD simulation results revealed the structural alterations of HSA, upon binding to the binuclear platinum complexes, while the hydrogen bonding and van der Waals forces were found to mainly contribute to the protein-ligand intermolecular interactions. Results of far-UV CD measurements showed the strong ability of platinum complexes, in reducing the α-helical content of HSA, while other secondary structural features were increased. Due to their different chemical natures, these complexes bind to HSA in different manners. Binding constants and thermodynamic binding parameters between these complexes and HSA were calculated using the Stern−Volmer and van’t Hoff equations. Calculated thermodynamic binding parameters indicated that the interaction is spontaneous and enthalpy driven, through the static and dynamic quenching mechanisms, for complexes 1 and 2, respectively.
{"title":"Insights into Platinum Complex-HSA Bindings: Spectral and Molecular Dynamics Simulation Studies","authors":"A. Ashrafi, M. M. Alavianmehr, D. Mohammad-Aghaie, R. Yousefi, M. G. Haghighi, A. Moosavi-Movahedi, Navid Soltani Rad","doi":"10.22036/PCR.2021.252500.1845","DOIUrl":"https://doi.org/10.22036/PCR.2021.252500.1845","url":null,"abstract":"Mutual interactions of human serum albumin (HSA) with the two binuclear platinum complexes, containing [(bhq)Pt(dppm)2(Cl)Pt(bhq)(Cl)] (1) and [(bhq)Pt(dppm)2(PhMe)Pt(bhq)(CO2CF3)] (2), in which bhq=benzo[h]quinoline, and dppm=bis(diphenylphosphino) methane, were thoroughly investigated using spectroscopic and molecular modeling techniques. In this respect, fluorescence, Ultraviolet-Visible (UV-Vis) and circular dichroism (CD) spectroscopies, along with the docking and molecular dynamics simulations (MD) were utilized. Analysis of spectroscopic and MD simulation results revealed the structural alterations of HSA, upon binding to the binuclear platinum complexes, while the hydrogen bonding and van der Waals forces were found to mainly contribute to the protein-ligand intermolecular interactions. Results of far-UV CD measurements showed the strong ability of platinum complexes, in reducing the α-helical content of HSA, while other secondary structural features were increased. Due to their different chemical natures, these complexes bind to HSA in different manners. Binding constants and thermodynamic binding parameters between these complexes and HSA were calculated using the Stern−Volmer and van’t Hoff equations. Calculated thermodynamic binding parameters indicated that the interaction is spontaneous and enthalpy driven, through the static and dynamic quenching mechanisms, for complexes 1 and 2, respectively.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":"9 1","pages":"427-446"},"PeriodicalIF":1.2,"publicationDate":"2021-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41564814","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 : 2021-09-01DOI: 10.22036/PCR.2021.260496.1863
L. Azeez, A. Adejumo, A. Oyedeji, S. A. Adebisi, H. Busari
The adsorptive capacity of cellulose nanocrystals extracted from sugarcane bagasse using acid hydrolysis for methyl orange (MO) sequestration was investigated. The extracted nanocrystals were characterized by scanning electron microscopy (SEM), energy dispersive X-ray (EDX) and Fourier transform infra-red spectroscopy (FTIR). Well-defined pore spaces, predominant nano range of particles (0.045 – 0.082 µm), greater crystallinity index from 1.09 to 1.21, and disappearance of peaks at 1736 and 1429 cm-1 in FTIR in addition to higher carbon content are parameters that better-define the characteristics of cellulose nanocrystals. A Two-fold improvement in monolayer adsorption capacity was obtained for cellulose nanocrystals (432.17mgg-1) described by Langmuir isotherm over bagasse (170.99 mgg-1) described by Freundlich isotherm. Adsorption processes on both adsorbents were spontaneous, exothermic and best described by pseudo second-order kinetics. Polynomial regression models appropriately predicted equations that best describe the effects of different batch adsorption parameters on MO removal with better fittingness than experimentally generated data.
{"title":"Extraction, Characterization and Methyl Orange Sequestration Capacity of Cellulose Nanocrystals Derived from Sugarcane Bagasse: Experimental and Regression Modelling","authors":"L. Azeez, A. Adejumo, A. Oyedeji, S. A. Adebisi, H. Busari","doi":"10.22036/PCR.2021.260496.1863","DOIUrl":"https://doi.org/10.22036/PCR.2021.260496.1863","url":null,"abstract":"The adsorptive capacity of cellulose nanocrystals extracted from sugarcane bagasse using acid hydrolysis for methyl orange (MO) sequestration was investigated. The extracted nanocrystals were characterized by scanning electron microscopy (SEM), energy dispersive X-ray (EDX) and Fourier transform infra-red spectroscopy (FTIR). Well-defined pore spaces, predominant nano range of particles (0.045 – 0.082 µm), greater crystallinity index from 1.09 to 1.21, and disappearance of peaks at 1736 and 1429 cm-1 in FTIR in addition to higher carbon content are parameters that better-define the characteristics of cellulose nanocrystals. A Two-fold improvement in monolayer adsorption capacity was obtained for cellulose nanocrystals (432.17mgg-1) described by Langmuir isotherm over bagasse (170.99 mgg-1) described by Freundlich isotherm. Adsorption processes on both adsorbents were spontaneous, exothermic and best described by pseudo second-order kinetics. Polynomial regression models appropriately predicted equations that best describe the effects of different batch adsorption parameters on MO removal with better fittingness than experimentally generated data.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":"9 1","pages":"447-465"},"PeriodicalIF":1.2,"publicationDate":"2021-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42354725","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 : 2021-09-01DOI: 10.22036/PCR.2021.260208.1862
M. Pirdashti, Z. Heidari, Seyyed Mohammad Arzideh, I. Khoiroh, Shakiba Shabani, Nahid Abbasi Fashami
In this study, the liquid-liquid equilibrium (LLE) in the aqueous two-phase system (ATPS) formed by polyethylene glycol (PEG1500 and PEG6000) and magnesium sulfate is investigated. The experimental measurements were performed at temperature of 298.15 K and pH values of 3.60, 5.00, 6.67. Densities and refractive indices of the mixtures were first measured to obtain the compositions from the plotted tie lines. The effects of pH and molecular mass of polymers on the binodal curve, tie lines length (TLL) and slope of tie line (STL) have been examined. It was found the pH values and molecular weight rise the heterogeneous region for each system. The binodal curve was fitted to the Merchuk and the Pirdashti equations. The Othmer-Tobias as well as the Bancroft equations were subsequently selected to correlate the compositions of the tie lines at equilibrium where the fitted parameters are derived. In addition, the Guan’s equation was utilized to correlate the experimental binodal curves. Finally, the effectively excluded volume (EEV) was determined and the values were found to increase with pH.
{"title":"Phase Equilibria of PEG/Sulfate Salt Aqueous Two-Phase Systems: Effects of pH and Molecular Weight of Polymer","authors":"M. Pirdashti, Z. Heidari, Seyyed Mohammad Arzideh, I. Khoiroh, Shakiba Shabani, Nahid Abbasi Fashami","doi":"10.22036/PCR.2021.260208.1862","DOIUrl":"https://doi.org/10.22036/PCR.2021.260208.1862","url":null,"abstract":"In this study, the liquid-liquid equilibrium (LLE) in the aqueous two-phase system (ATPS) formed by polyethylene glycol (PEG1500 and PEG6000) and magnesium sulfate is investigated. The experimental measurements were performed at temperature of 298.15 K and pH values of 3.60, 5.00, 6.67. Densities and refractive indices of the mixtures were first measured to obtain the compositions from the plotted tie lines. The effects of pH and molecular mass of polymers on the binodal curve, tie lines length (TLL) and slope of tie line (STL) have been examined. It was found the pH values and molecular weight rise the heterogeneous region for each system. The binodal curve was fitted to the Merchuk and the Pirdashti equations. The Othmer-Tobias as well as the Bancroft equations were subsequently selected to correlate the compositions of the tie lines at equilibrium where the fitted parameters are derived. In addition, the Guan’s equation was utilized to correlate the experimental binodal curves. Finally, the effectively excluded volume (EEV) was determined and the values were found to increase with pH.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":"9 1","pages":"345-360"},"PeriodicalIF":1.2,"publicationDate":"2021-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41876384","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 : 2021-09-01DOI: 10.22036/PCR.2021.247452.1833
Melody Kimi
The effect of Cox addition in the range of 0.1 to 1 mole into Cu supported on activated carbon (AC) catalysts fabricated by deposition-precipitation method was assessed. CuCox/AC prepared via the same method under different calcination temperature was done to evaluate the effect on the properties and activity of the catalysts. The bimetallic Cu-Co catalysts are structurally characterized by X-ray Diffraction (XRD) and Scanning Electron Microscopy (SEM). It was found that Co was clearly incorporated in Cu/AC lattice and improved the crystalline structure with optimum Co loading. CuCox/AC nanoparticles formed with uniform shapes and size under the present synthesis conditions. The catalytic performances of the as-prepared catalysts were evaluated towards the aerobic oxidation of benzyl alcohol using hydrogen peroxide as oxidant. Cu/AC, Co/AC and CuCox/AC showed ability to oxidize benzyl alcohol to benzaldehyde. CuCo0.2/AC calcined at 450°C showed highest catalytic activity exhibiting 86% conversion of benzyl alcohol due to the high crystallinity as compared to the monometallic counterpart. It was found that the crystallinity of the catalysts could be tuned by varying the amount of Co. The synergistic effects of Cu-Co in optimum mole ratio and calcination temperature influenced the availability of active sites participating in the catalytic activity.
{"title":"Deposition-Precipitation Synthesized CuCo/Activated Carbon Catalysts for Benzyl Alcohol Oxidation Reaction","authors":"Melody Kimi","doi":"10.22036/PCR.2021.247452.1833","DOIUrl":"https://doi.org/10.22036/PCR.2021.247452.1833","url":null,"abstract":"The effect of Cox addition in the range of 0.1 to 1 mole into Cu supported on activated carbon (AC) catalysts fabricated by deposition-precipitation method was assessed. CuCox/AC prepared via the same method under different calcination temperature was done to evaluate the effect on the properties and activity of the catalysts. The bimetallic Cu-Co catalysts are structurally characterized by X-ray Diffraction (XRD) and Scanning Electron Microscopy (SEM). It was found that Co was clearly incorporated in Cu/AC lattice and improved the crystalline structure with optimum Co loading. CuCox/AC nanoparticles formed with uniform shapes and size under the present synthesis conditions. The catalytic performances of the as-prepared catalysts were evaluated towards the aerobic oxidation of benzyl alcohol using hydrogen peroxide as oxidant. Cu/AC, Co/AC and CuCox/AC showed ability to oxidize benzyl alcohol to benzaldehyde. CuCo0.2/AC calcined at 450°C showed highest catalytic activity exhibiting 86% conversion of benzyl alcohol due to the high crystallinity as compared to the monometallic counterpart. It was found that the crystallinity of the catalysts could be tuned by varying the amount of Co. The synergistic effects of Cu-Co in optimum mole ratio and calcination temperature influenced the availability of active sites participating in the catalytic activity.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":"9 1","pages":"361-371"},"PeriodicalIF":1.2,"publicationDate":"2021-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41397666","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 : 2021-09-01DOI: 10.22036/PCR.2020.243655.1810
Ikram Rouibah, Sarra Hakimi, N. Khellaf, H. Mansour, A. A. Assadi
The photoactivity of TiO2 and ZnO deposited on cellulose and polystyrene was investigated. The synthesized catalysts were characterized by SEM, XRD, and FT-IR. The X-rays diffraction pattern showed that the TiO2 materials were mainly composed of anatase phase with a small amount of rutile phase. Peaks found for ZnO are assigned to well crystallized ZnO oxides. The SEM images confirmed the dispersion of TiO2 particles and ZnO nanofibers on cellulose and polystyrene, respectively. The photoactivity of the two catalysts was tested for the degradation of acetaminophen. Results showed that for an initial drug concentration of 10 mg/L, the removal of the pollutant under UV light in the presence of TiO2/cellulose reached 80%. Under the same conditions, ZnO/polystyrene was inactive under UV, visible and solar radiations. The study of the effect of H2O2 and K2S2O8 as oxidants showed that the peroxydisulfate (S2O82-) exhibited an intensified effect on degradation efficiency of the pollutant; in fact, in the presence of TiO2/cellulose and ZnO/polystyrene, respectively 85.4 and 93.1% of acetaminophen was removed from the contaminated solutions after adding 1mmol/L of S2O82-. The present findings reveal that under UV light, the photocatalytic systems TiO2-K2S2O8/cellulose and ZnO-K2S2O8/polystyrene show promising results for treating effluents charged with acetaminophen.
{"title":"Photoactivity Performance of TiO2/cellulose and ZnO/polystyrene; Intensified Effect of Oxidants on Degradation Efficiency of Acetaminophen","authors":"Ikram Rouibah, Sarra Hakimi, N. Khellaf, H. Mansour, A. A. Assadi","doi":"10.22036/PCR.2020.243655.1810","DOIUrl":"https://doi.org/10.22036/PCR.2020.243655.1810","url":null,"abstract":"The photoactivity of TiO2 and ZnO deposited on cellulose and polystyrene was investigated. The synthesized catalysts were characterized by SEM, XRD, and FT-IR. The X-rays diffraction pattern showed that the TiO2 materials were mainly composed of anatase phase with a small amount of rutile phase. Peaks found for ZnO are assigned to well crystallized ZnO oxides. The SEM images confirmed the dispersion of TiO2 particles and ZnO nanofibers on cellulose and polystyrene, respectively. The photoactivity of the two catalysts was tested for the degradation of acetaminophen. Results showed that for an initial drug concentration of 10 mg/L, the removal of the pollutant under UV light in the presence of TiO2/cellulose reached 80%. Under the same conditions, ZnO/polystyrene was inactive under UV, visible and solar radiations. The study of the effect of H2O2 and K2S2O8 as oxidants showed that the peroxydisulfate (S2O82-) exhibited an intensified effect on degradation efficiency of the pollutant; in fact, in the presence of TiO2/cellulose and ZnO/polystyrene, respectively 85.4 and 93.1% of acetaminophen was removed from the contaminated solutions after adding 1mmol/L of S2O82-. The present findings reveal that under UV light, the photocatalytic systems TiO2-K2S2O8/cellulose and ZnO-K2S2O8/polystyrene show promising results for treating effluents charged with acetaminophen.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":"9 1","pages":"413-426"},"PeriodicalIF":1.2,"publicationDate":"2021-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44129108","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 : 2021-09-01DOI: 10.22036/PCR.2021.249633.1838
A. Hekmat, Atieh Gheisari, A. Divsalar
Human chorionic gonadotropin (hCG) is a glycoprotein hormone that is an essential biomarker in oncology and pregnancy. The objective of this research was to examine the effect of ultrasonic irradiation (40 kHz) in various times of exposure (10 to 60 min) on the structure of hCG. The UV-Visible and near-UV CD data illustrated that ultrasonic irradiation could induce alterations in the tertiary structure of hCG and these conformational variations were irreversible. The ultrasonic-induced variations were observed in the intrinsic fluorescence emission. Furthermore, after long periods of exposure, ANS affinity to hCG incremented considerably. A transition to the random coil was observed in far-UV CD data. Ultrasonic irradiation could increment the negative surface charge on hCG. The effect of ultrasonic time revealed initial increment and eventual reduction in hCG size. After 60 min exposure, some new bands were observed at the SDS-PAGE profile of hCG. Collectively, our in vitro experiments demonstrated the sensitive balance between various noncovalent interactions in the structure of hCG could be easily disrupted after ultrasonic treatments. Results from this study are useful to achieve a better understanding of the ultrasonic irradiation physicochemical effects on proteins. Besides, can help to determine safe limits for people particularly, pregnant women.
{"title":"Structural Properties of Human Chorionic Gonadotropin (hCG) Affected by Ultrasonic Irradiation: An in Vitro Study","authors":"A. Hekmat, Atieh Gheisari, A. Divsalar","doi":"10.22036/PCR.2021.249633.1838","DOIUrl":"https://doi.org/10.22036/PCR.2021.249633.1838","url":null,"abstract":"Human chorionic gonadotropin (hCG) is a glycoprotein hormone that is an essential biomarker in oncology and pregnancy. The objective of this research was to examine the effect of ultrasonic irradiation (40 kHz) in various times of exposure (10 to 60 min) on the structure of hCG. The UV-Visible and near-UV CD data illustrated that ultrasonic irradiation could induce alterations in the tertiary structure of hCG and these conformational variations were irreversible. The ultrasonic-induced variations were observed in the intrinsic fluorescence emission. Furthermore, after long periods of exposure, ANS affinity to hCG incremented considerably. A transition to the random coil was observed in far-UV CD data. Ultrasonic irradiation could increment the negative surface charge on hCG. The effect of ultrasonic time revealed initial increment and eventual reduction in hCG size. After 60 min exposure, some new bands were observed at the SDS-PAGE profile of hCG. Collectively, our in vitro experiments demonstrated the sensitive balance between various noncovalent interactions in the structure of hCG could be easily disrupted after ultrasonic treatments. Results from this study are useful to achieve a better understanding of the ultrasonic irradiation physicochemical effects on proteins. Besides, can help to determine safe limits for people particularly, pregnant women.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":"9 1","pages":"467-482"},"PeriodicalIF":1.2,"publicationDate":"2021-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43896037","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 : 2021-09-01DOI: 10.22036/PCR.2021.261506.1865
Oluwatobi Samuel Agboola, S. B. Akanji, O. S. Bello
Functionalized banana stalk (BSAC) was investigated as a potential adsorbent in removing a commonly used pharmaceutical antimalaria drug, Lumefantrine (LUMF). The raw banana stalk was chemically treated with orthophosphoric acid to enhance its adsorptive properties. The effect of LUMF initial concentration, temperature, solution pH, and contact time on the adsorption process was studied using the batch equilibrium process. The surface characteristics of the prepared adsorbent were investigated using SEM, FTIR, proximate analysis, and the Boehm titration techniques. The FTIR spectra showed notable peaks that are responsible for the adsorptive uptake of LUMF. The micrograph from the SEM showed well-developed pores which can be attributed to the effect of the acid treatment, and results from the proximate analysis showed 73.92% carbon content which is a remarkable percentage for a favorable uptake. The sips isotherm model best fitted the experimental data with an R2 = 1, and a maximum adsorption capacity of 102.1 mg/g. The pseudo-second-order kinetic model best explains the kinetics of adsorption of LUMF onto BSAC with R2 values ranging from 0.9845-0.9997. Thermodynamic studies suggest that LUMF uptake by BSAC is endothermic, spontaneous, and thermodynamically favored. BSAC was found to be effective in removing LUMF from aqueous solutions.
{"title":"Functionalized Banana Stalk for Lumefantrine Drug Removal","authors":"Oluwatobi Samuel Agboola, S. B. Akanji, O. S. Bello","doi":"10.22036/PCR.2021.261506.1865","DOIUrl":"https://doi.org/10.22036/PCR.2021.261506.1865","url":null,"abstract":"Functionalized banana stalk (BSAC) was investigated as a potential adsorbent in removing a commonly used pharmaceutical antimalaria drug, Lumefantrine (LUMF). The raw banana stalk was chemically treated with orthophosphoric acid to enhance its adsorptive properties. The effect of LUMF initial concentration, temperature, solution pH, and contact time on the adsorption process was studied using the batch equilibrium process. The surface characteristics of the prepared adsorbent were investigated using SEM, FTIR, proximate analysis, and the Boehm titration techniques. The FTIR spectra showed notable peaks that are responsible for the adsorptive uptake of LUMF. The micrograph from the SEM showed well-developed pores which can be attributed to the effect of the acid treatment, and results from the proximate analysis showed 73.92% carbon content which is a remarkable percentage for a favorable uptake. The sips isotherm model best fitted the experimental data with an R2 = 1, and a maximum adsorption capacity of 102.1 mg/g. The pseudo-second-order kinetic model best explains the kinetics of adsorption of LUMF onto BSAC with R2 values ranging from 0.9845-0.9997. Thermodynamic studies suggest that LUMF uptake by BSAC is endothermic, spontaneous, and thermodynamically favored. BSAC was found to be effective in removing LUMF from aqueous solutions.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":"9 1","pages":"483-507"},"PeriodicalIF":1.2,"publicationDate":"2021-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42230358","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 : 2021-06-01DOI: 10.22036/PCR.2020.248964.1837
Sunil L. Dhonnar, V. A. Adole, N. V. Sadgir, B. Jagdale
The (3,5-diphenyl-4,5-dihydro-1H-pyrazol-1-yl)(phenyl)methanone (DPPPM) were synthesized by using rapid and recyclable reaction media polyethylene glycol-400 (PEG-400) and catalytic amount of acetic acid. This method gives remarkable advantages such as simple workup and a greener method by avoiding hazardous and toxic solvents. The computational calculations for title compound have been carried out by using DFT method with B3LYP hybrid functional and 6-311++G (d, p) basis set. The structural parameters like bond lengths, bond angle, and dihedral angles were obtained from the optimized molecular geometry and discussed. This structural analysis shows, the DPPPM molecule has non-planar structure and possess C1 point group symmetry. The infrared vibrational spectral bands assignments were made by correlating experimental findings with the computed data and results shows good agreement. The electronic spectral properties were explored using the time-dependent density functional theory (TD-DFT) in the gas phase and two different polarity solvents. This obtained theoretical UV-Visible absorption results are in acceptable concurrence with the UV-Visible absorption experimental results. The solvent effect on wavelength of absorption also been reported. The frontier molecular orbital, MESP and global chemical reactivity parameters for the title molecule in the gas phase were reported and discussed. Theses result shows molecule possesses good strength and stability.
{"title":"Structural, Spectroscopic (UV-Vis and IR), Electronic and Chemical Reactivity Studies of (3,5-Diphenyl-4,5-dihydro-1H-pyrazol-1-yl)(phenyl)methanone","authors":"Sunil L. Dhonnar, V. A. Adole, N. V. Sadgir, B. Jagdale","doi":"10.22036/PCR.2020.248964.1837","DOIUrl":"https://doi.org/10.22036/PCR.2020.248964.1837","url":null,"abstract":"The (3,5-diphenyl-4,5-dihydro-1H-pyrazol-1-yl)(phenyl)methanone (DPPPM) were synthesized by using rapid and recyclable reaction media polyethylene glycol-400 (PEG-400) and catalytic amount of acetic acid. This method gives remarkable advantages such as simple workup and a greener method by avoiding hazardous and toxic solvents. The computational calculations for title compound have been carried out by using DFT method with B3LYP hybrid functional and 6-311++G (d, p) basis set. The structural parameters like bond lengths, bond angle, and dihedral angles were obtained from the optimized molecular geometry and discussed. This structural analysis shows, the DPPPM molecule has non-planar structure and possess C1 point group symmetry. The infrared vibrational spectral bands assignments were made by correlating experimental findings with the computed data and results shows good agreement. The electronic spectral properties were explored using the time-dependent density functional theory (TD-DFT) in the gas phase and two different polarity solvents. This obtained theoretical UV-Visible absorption results are in acceptable concurrence with the UV-Visible absorption experimental results. The solvent effect on wavelength of absorption also been reported. The frontier molecular orbital, MESP and global chemical reactivity parameters for the title molecule in the gas phase were reported and discussed. Theses result shows molecule possesses good strength and stability.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":"9 1","pages":"193-209"},"PeriodicalIF":1.2,"publicationDate":"2021-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46841687","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 : 2021-06-01DOI: 10.22036/PCR.2021.243284.1804
Sana Sadeghi, M. Jafarian, G. S. Ferdowsi
Since photocatalysts play a vital role in solar cell performance, and solar cells are also an effective source of green energy. In this paper,a facile and affordable protocol for designing an effective photoanode based on the quantum dot was introduced. multi-layered quantum dots containing CdS and different layers of n-type of PbS (2, 4, 6cycles)has been used to improve photoanodes sensitivity through the successive ionic layer adsorption and reaction(SILAR)with a coat of TiO2 nanoparticles on ITO substrates.CuS was used as a counter electrode for all cells. The film's behavior was examined in the dark and under simulated sunlight (200 mW cm-2) with electrochemical techniques (chronoamperometry(CA), chronopotentiometry(CE), electrochemical impedance spectroscopy (EIS), linear sweep voltammetry(LSV)). The morphology of prepared films was investigated by scanning electron microscopy(SEM) and energy dispersive X-Ray spectroscopy (EDS). The results for the TiO2/4CdS/4PbS film revealed that developing multi-layered cells could improve the quantum dot sensitivity and the performance of the cell in case of reaching the optical layer.The TiO2/4CdS/4PbS electrode improved the sensitivity of the cell remarkably and the maximum difference between light and darkness was observed in the 1.5 V potential, in which the constant 1.5 V potential current lead to the 18 µA/cm2 difference in chronoamperometry.
{"title":"A Facile Protocol for Designing the CdS/PbS Multi Layered Quantum Dots with Enhanced Photoelectrochemical Performance","authors":"Sana Sadeghi, M. Jafarian, G. S. Ferdowsi","doi":"10.22036/PCR.2021.243284.1804","DOIUrl":"https://doi.org/10.22036/PCR.2021.243284.1804","url":null,"abstract":"Since photocatalysts play a vital role in solar cell performance, and solar cells are also an effective source of green energy. In this paper,a facile and affordable protocol for designing an effective photoanode based on the quantum dot was introduced. multi-layered quantum dots containing CdS and different layers of n-type of PbS (2, 4, 6cycles)has been used to improve photoanodes sensitivity through the successive ionic layer adsorption and reaction(SILAR)with a coat of TiO2 nanoparticles on ITO substrates.CuS was used as a counter electrode for all cells. The film's behavior was examined in the dark and under simulated sunlight (200 mW cm-2) with electrochemical techniques (chronoamperometry(CA), chronopotentiometry(CE), electrochemical impedance spectroscopy (EIS), linear sweep voltammetry(LSV)). The morphology of prepared films was investigated by scanning electron microscopy(SEM) and energy dispersive X-Ray spectroscopy (EDS). The results for the TiO2/4CdS/4PbS film revealed that developing multi-layered cells could improve the quantum dot sensitivity and the performance of the cell in case of reaching the optical layer.The TiO2/4CdS/4PbS electrode improved the sensitivity of the cell remarkably and the maximum difference between light and darkness was observed in the 1.5 V potential, in which the constant 1.5 V potential current lead to the 18 µA/cm2 difference in chronoamperometry.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":"9 1","pages":"227-239"},"PeriodicalIF":1.2,"publicationDate":"2021-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44780303","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}