Sami Publishing CompanyChemical Methodologies2645-77764Issue 320200501Computational Investigation into the Solvent Effect on the Diels-Alder Reaction of Isobenzofuran and Ethylene2202339556710.33945/SAMI/CHEMM/2020.3.1ENElham Sheikh AnsariDepartment of Chemistry, Faculty of Science, Arak Branch, Islamic Azad University, Arak, IranReza GhiasiDepartment of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran0000-0002-1200-6376 Ali ForghanihaDepartment of chemistry, Faculty of science, Arak Branch, Islamic Azad University, Arak, IranJournal Article20190716In this work, density functional theory (DFT) method was employed at the M062X/6–311G (d,p) level of theory to investigate the Diels-Alder reaction of isobenzofuran and ethylene in the gas and solution phases theoretically. To perform the computations in the solution phase, the polarizable continuum model (PCM) was applied. It was evaluated how the solvent affects the barrier height (DE<sup>‡</sup>) and thermodynamic parameters (DG<sup>‡</sup> and DH<sup>‡</sup>) in this reaction. The dependency of these parameters on the Onsager function was discussed. The polar character of the reaction was measured through the global electron density transfer (GEDT). The Wiberg bond indices were used to assess the progress of the reactions, and the synchronicity values of the reactions were determined. Results revealed that, the barrier energy values of the reaction increased in solution phase compared to gas phase. GEDT values were lower than 0.15 <em>e</em> and activation barrier higher than 18 kcal/mol in the gas and solution phases. Therefore, this reaction was considered as a non-polar DA reaction.https://www.chemmethod.com/article_95567_51378991a853d0f4ab9c657c43ca167c.pdfSami Publishing CompanyChemical Methodologies2645-77764Issue 320200501Yttrium Aluminum Garnet (YAG: Al5Y3O12) as an Efficient Catalyst for the Synthesis of Benzimidazole and Benzoxazole Derivatives2342449602510.33945/SAMI/CHEMM/2020.3.2ENFatemeh HakimiDepartment of Chemistry, Payame Noor University (PNU), 19395-3697, Tehran, IranNanostructured Coating Institute, Yazd Payame Noor University, P.O. Code 89431-74559, Yazd, Iran0000-0000-0000-0000Mehdi Fallah-MehrjardiDepartment of Chemistry, Payame Noor University (PNU), 19395-3697, Tehran, IranResearch Centre of Environmental Chemistry, Payame Noor University, Ardakan, Yazd, IranElham GolrasanDepartment of Chemistry, Payame Noor University (PNU), 19395-3697, Tehran, IranNanostructured Coating Institute, Yazd Payame Noor University, P.O. Code 89431-74559, Yazd, Iran0000-0003-0853-0033Journal Article20190509Yttrium aluminum garnet (YAG) was used to efficiently catalyzed andas an eco-friendly method and efficient catalyst for the synthesis of benzimidazole and benzoxazole derivatives by through the one-pot cyclocondensation of various aldehydes with <em>o</em>-phenylenediamines and <em>o</em>-aminophenol in ethanol at 70 °C. The present method revealed several advantages such as high yields, easy purification, mild reaction conditions, easy work-up, and short reaction times. Also, the nanoparticles (YAG) were found to be easily synthesized, cheap, air and moisture stable, heterogenic, and green catalyst. https://www.chemmethod.com/article_96025_ef859da75a38ca87c1d70a62216b9238.pdfSami Publishing CompanyChemical Methodologies2645-77764Issue 320200501Kinetic Overview of Catalytic Reforming Units (Fixed and Continuous Reforming)2452579602610.33945/SAMI/CHEMM.2020.3.3ENAmir SamimiDepartment of Chemical Engineering, Mahshahr Branch, Islamic Azad University, Mahshahr, Iran0000-0001-7270-2261Soroush ZarinabadiDepartment of Engineering, Ahvaz Branch, Islamic Azad University, Ahvaz, Iran0000-0001-5482-0504Amir Hossein Shahbazi KootenaeiDepartment of Chemical Engineering, Mahshahr Branch, Islamic Azad University, Mahshahr, IranAlireza AzimiDepartment of Chemical Engineering, Mahshahr Branch, Islamic Azad University, Mahshahr, IranMasoumeh MirzaeiDepartment of Chemical Engineering, Mahshahr Branch, Islamic Azad University, Mahshahr, IranJournal Article20190626Naphtha catalytic reforming is one of the main processes of gasoline production with high octane number. Inactive catalysts and changing the products distribution is an important issue in this process. In this paper we discussed the kinetic overview of catalytic reforming units (fixed and continuous reforming). The catalyst activity model introduced in this research study has been used as a function of temperature and process time to detect the catalyst deactivation. The kinetic model and catalyst activity were estimated by using the genetic algorithm as well as overlapping the proposed model results with the experimental data. The results of the modeling showed that the amount of the aromatics during the reactor reduced the trend due to the decrease in the amount of paraffin and naphthen. After the process modeling, the effect of different factors such as time, reactor temperature changes, reactors operating pressure, and the ratio of hydrogen to hydrocarbon on the activity of catalysts and distribution of the products were investigated. The results revealed that, the aromatics rate decreased and coke formed rate on the catalyst surface increased by catalyst activity passing time. Also, increasing the input temperature and reducing the ratio of hydrogen to hydrocarbon enhanced the aromatics produced rate.https://www.chemmethod.com/article_96026_57f8483b41affdf92aaa33721ce43154.pdfSami Publishing CompanyChemical Methodologies2645-77764Issue 320200501Optimization of Anodizing Parameters on Photo Decolorization of Textile Dye Solution Using N-Doped Titanium Nanotubes with Response Surface Methodology2582759669210.33945/SAMI/CHEMM.2020.3.4ENShahab Khameneh AslMaterials Eng. Department, University of Tabriz, Tabriz, P.O. Box 5166614766, IranBehnam MohammadiMaterials Eng. Department, University of Tabriz, Tabriz, P.O. Box 5166614766, IranAlireza KhataeeFaculty of Chemistry, University of Tabriz, Tabriz, P.O. Box 5166614766, IranJournal Article20190511Titania nanotube arrays are of great interest due to their nanotubular structure and size-dependent properties. Self-organized TiO<sub>2</sub> nanotube arrays could be simply synthesized using anodization method. Many researchers had synthesized TiO<sub>2</sub> nanotube arrays with various pore-sizes and lengths through changing the electrolyte type and concentration, pH, applied voltage, and electrolyte composition. Despite the relatively large bandgap of TiO<sub>2</sub> (3.2 eV), rapid recombination of electron hole generated during photocatalytic reaction has limited the efficiency of the photocatalytic reactions under the visible light. Many researchers have been conducted to improve the photocatalytic efficiency of the TiO<sub>2</sub> nanotube arrays by doping with metal and nonmetal ions. In this work, TiO<sub>2</sub> nanotubes were synthesized using the anodization in the variety conditions such as electrolyte concentration, anodization voltage, and time. The photoreactivity of the TiO<sub>2</sub> nanotube before and after doping was investigated. The morphology, microstructure, photo micro kinetics and photo absorption of the doped–TiO<sub>2 </sub>nanotube were characterized using SEM/EDX, XRD, and UV–Vis spectrum. The decolorization of C.I. acid red 14 dye (AR 14) by Photocatalytical process based on TNT films was calculated in a batch type photoreactor. Response surface methodology (RSM) was used to recognize single and multi-effects of the main independent parameters (anodizing time, anodizing voltage, N<sub>2</sub> treatment time, and catalyst surface area) on the decomposition rate. A central composite design (CCD) was used to maximize the photoreaction of AR 14 efficacy. A second-order empirical relationship between the response and independent variables was extracted. The results of the analysis of variance (ANOVA) demonstrated a high coefficient of determination value (R<sup>2</sup>=0.980). Optimum decolorization rate was calculated and experimentally conformed. The optimum anodizing time, anodizing voltage, N<sub>2</sub> treatment time, and catalyst surface area were found to be 200 s, 20 V, 2077 h and 5 cm<sup>2</sup>, respectively. Under the optimal estimated conditions, the highest bleaching efficiency of AR 14 (>99%) was obtained at the lowest reaction time. The results clearly proved that, the response surface methodology could be the suitable method to optimize and scale up the photo catalytically conditions in lab and industrial cases. Also, graphical 2-3 D plots were employed to obtain the optimum point and continuous response.https://www.chemmethod.com/article_96692_bd26ce89a9cb7ae73d59215fce1f694b.pdfSami Publishing CompanyChemical Methodologies2645-77764Issue 320200501Characterization of ZnO, Cu and Mo Composite Thin Films in Different Annealing Temperatures2762849679010.33945/SAMI/CHEMM.2020.3.5ENRouhollah Haji AbdolvahabPhysics Department, Iran University of Science and Technology (IUST), 16846-13114, Tehran, Iran0000-0003-3498-4864Mohammad Reza Zamani MeymianPhysics Department, Iran University of Science and Technology (IUST), 16846-13114, Tehran, IranNoura SoudmandPhysics Department, Iran University of Science and Technology (IUST), 16846-13114, Tehran, IranJournal Article20190722In this research study, we prepared different thin films of ZnO:Cu, ZnO:Mo, and Zno:Mo:Cu using a magnetron co-sputtering method. At the best of our knowledge, it is the first time that one prepared co-sputtered Zno:Mo:Cu thin films. We also annealed the samples at 100, 200, 400, and 800 °C. The samples were both theoretically and experimentally. We investigate the AFM results of the samples in the above-mentioned temperatures and compare different parameters of saturation roughness, height density function, and permutation entropy.<br /> The results demonstrated that the height density function became wider and the roughness decreased at higher temperatures. Moreover, the plot of permutation entropy versus roughness enabled us to distinguish between our samples.https://www.chemmethod.com/article_96790_744d7c17d0ca6650cfebf8762cc9dd0b.pdfSami Publishing CompanyChemical Methodologies2645-77764Issue 320200501Successful Application of a Keplerate-type, Giant-ball Nanoporous Isopolyoxomolybdate as a Reusable Green Catalyst for Atom-economy Synthesis of Tetrahydrobenzo[a]xanthene-11-ones2852969679810.33945/SAMI/CHEMM/2020.3.6ENMarziyeh RohaniyanDepartment of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad, IranAbolghasem DavoodniaDepartment of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad, Iran0000-0002-1425-8577S. Ali BeyramabadiDepartment of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad, IranJournal Article20191022In this study, a new application of a keplerate-type giant-ball nanoporous isopolyoxomolybdate, (NH<sub>4</sub>)<sub>42</sub>[Mo<sup>VI</sup><sub>72</sub>Mo<sup>V</sup><sub>60</sub>O<sub>372</sub>(CH<sub>3</sub>COO)<sub>30</sub>(H<sub>2</sub>O)<sub>72</sub>], denoted as ({Mo<sub>132</sub>}), in the synthesis of tetrahydrobenzo[<em>a</em>]xanthene-11-ones <em>via</em> a one-pot, three-component reaction of <em>β</em>-naphthol, aryl aldehydes, and dimedone is reported. The reactions were performed under the solvent-free conditions, providing the corresponding products with high atom economy ranging from 90.77% to 92.32%. The catalyst was prepared using inexpensive and readily available materials and could be easily recovered from the reaction mixture by a simple filtration and reused many times with no significant loss of its catalytic activity. High activity of the catalyst, excellent yields, short reaction time, simple procedure with an easy work-up, and the absence of any volatile and hazardous organic solvents are other advantages of the present methodology.https://www.chemmethod.com/article_96798_fd9375f28422d088b1157d79216d9ab6.pdfSami Publishing CompanyChemical Methodologies2645-77764Issue 320200501Molecular Structure Determination and Stability Parameters Study of 99mTc-MDP (Technetium 99m Methylene Diphosphonate) Cold Kit and Analysis of Its Binding to Osteocalcin Receptor as a Bone Scan Agent2973109690410.33945/SAMI/CHEMM/2020.3.7ENMehdi NabatiSynthesis and Molecular Simulation Laboratory, Chemistry Department, Pars Isotope Company, P.O. Box: 1437663181, Tehran, IranHamideh SabahnooSynthesis and Molecular Simulation Laboratory, Chemistry Department, Pars Isotope Company, P.O. Box: 1437663181, Tehran, IranVida Bodaghi-NamilehSynthesis and Molecular Simulation Laboratory, Chemistry Department, Pars Isotope Company, P.O. Box: 1437663181, Tehran, IranJournal Article20190517This work evaluates the stability of tecnethium-99m methylene diphosphonate (<sup>99m</sup>Tc-MDP) radiopharmaceutical and identifying its precise molecular structures and analyzing their binding to osteocalcin receptor. At first, different formulations of <sup>99m</sup>Tc-MDP cold kit were made in various conditions. Then, various molecular structures were evaluated and optimized using B3LYP/Lanl2DZ level of theory by Gaussian software at room temperature. The stability and reactivity properties of the optimized molecular structures were calculated using Frontier molecular orbitals (FMOs) theory. The binding of the molecular structures with the said receptor was analyzed using the molecular docking study. The investigation results indicated that the interactions between the molecular structures and osteocalcon receptor were related to the residues Leu 25, Asn 26, Asp 30, Cys 29, Tyr 42, Tyr 46 and Phe 38https://www.chemmethod.com/article_96904_78022bca18b309281698ff3b7d87d585.pdfSami Publishing CompanyChemical Methodologies2645-77764Issue 320200501An Attempt for the Quantitative DFT-based Interpretation of the Conformational Preference of Negative Hyperconjugative Anomeric Effects in Trans-2,3- and Trans-2,5-dihalo-1,4-dioxanes3113239932710.33945/SAMI/CHEMM/2020.3.8ENElahe FaramarziDepartment of Chemistry, Faculty of Science, Arak Branch, Islamic Azad University, Arak, IranReza GhiasiDepartment of Chemistry, Faculty of Science, East Tehran Branch, Islamic Azad University, Tehran, Iran0000-0002-1200-6376 Masumeh Abdoli-SenejaniDepartment of Chemistry, Faculty of Science, Arak Branch, Islamic Azad University, Arak, IranJournal Article20190806In this study, the stabilities of <em>trans</em>-2,3- and <em>trans</em>-2,5-dihalo-1,4-dioxanes conformers were investigated at the LC-BLYP/6-311+G(d,p) theory level. The total energies and dipole moments of the <em>axial</em> and <em>equatorial</em> conformations were calculated for the mentioned molecules. The stability of theconformers, bond distances and spin-spin coupling constants of C-H<sub>ax </sub>and C-H<sub>eq</sub> bonds were explained with the negative hyperconjugative anomeric effects. The negative hyperconjugative anomeric effects on these conformers were illustrated using the natural bond orbital (NBO) analysis. Deformation maps of electron density for these conformers were provided, as well. In the basis of these calculations, the<em> axial</em> conformer was more stable than<em> equatorial</em> conformer in the studied molecules. Moreover, the <em>trans</em>-2,3- and <em>trans</em>-2,5-dihalo-1,4-dioxanes molecules were iso-energetic.https://www.chemmethod.com/article_99327_3353eed7bb515aa59c8f9662ba80b82c.pdfSami Publishing CompanyChemical Methodologies2645-77764Issue 320200501One-pot Synthesize of Phenyl Phenanthro Imidazole Derivatives Catalyzed by Lewis Acid in the Presence of Ammonium Acetate3243329932810.33945/SAMI/CHEMM/2020.3.9ENElham HaddazadehDepartment of Chemistry, Ahvaz Branch, Islamic Azad University, Ahvaz, IranMohammad Kazem MohammadiDepartment of Chemistry, Ahvaz Branch, Islamic Azad University, Ahvaz, IranJournal Article20190627Tri substituted imidazole derivatives were synthesized with the combinations of phenanthroquinone, benzealdehyde derivatives at the presence of ammonium acetate that catalyzed by Lewis acid. In all reactions, polar solvent was used and the reactions were carried out under the reflux conditions. The structure of all compounds was confirmed using the IR and <sup>1</sup>HNMR. This method revealed several advantages including, excellent yields, simplicity of operation and easy separation. The results showed that, products formed in high yields and low reaction times. Also, the metal atom of Lewis acid catalyst increased the reactivity of substrate and the reaction time.https://www.chemmethod.com/article_99328_eec10bc514dc43b281763d0d91fe892f.pdfSami Publishing CompanyChemical Methodologies2645-77764Issue 320200501Preparation and Crystal Structure of N,N΄-bis(2,4-dimethoxybenzylidene)-butane-1,4-diamine Monohydrate3333399933210.33945/SAMI/CHEMM/2020.3.10ENAliakbar Dehno KhalajiDepartment of Chemistry, Faculty of Science, Golestan University, Gorgan, IranJournal Article20190414In this work, the Schiff-base compound <em>N,N΄</em>-bis(2,4-dimethoxybenzylidene)-butane-1,4-diamine monohydrate ((2,4-MeO-ba)<sub>2</sub>bn/H<sub>2</sub>O) was prepared by the condensation reaction of 2,4-dimethoxybenazaldehyde with butane-1,4-diamine in methanol solution and crystallizes as the monohydrate. The crystal structure of (2,4-MeO-ba)<sub>2</sub>bn/H<sub>2</sub>O (<strong>1</strong>) was determined using the X-ray diffraction (XRD) analysis. The compound crystallized in the monoclinic space group <em>C</em>2/<em>c</em>, with a=14.7116 (10), b=15.7333 (9), c=10.2013 (6) Å, <em>β</em>=112.704 (2)° and Z=4. There are one half-molecule and one half of a water molecule in the asymmetric unit, with the (2,4-MeO-ba)<sub>2</sub>bn molecule completed by inversion symmetry on the midpoint of the central C-C bond of the butane unit and the O atom of the water molecule situated on a twofold rotation axis. Within the imine functionality, the N-C bond lengths of 1.2643 (19) and 1.457 (2) Å were double and single bonds, respectively. Hydrogen bonds of the type O-H∙∙∙N between the water molecule and the imine nitrogen atom of the (2,4-MeO-ba)<sub>2</sub>bn molecules led to formation of the layers propagating parallel to (100). The <sup>1</sup>H-NMR and FT-IR results confirmed the preparation of this ligand, as well.https://www.chemmethod.com/article_99332_a6d49b7f2831758b784061079564a472.pdfSami Publishing CompanyChemical Methodologies2645-77764Issue 320200501Quantification of A β Adrenergic Receptor Drug Mirabegron by Stability Indicating LC Method and Uv–visible Spectroscopic Method in Bulk and Pharmaceutical Dosage Form34035810431910.33945/SAMI/CHEMM/2020.3.11ENPreeti N. YadavDepartment of Pharmaceutical Chemistry and Analysis, Indukaka Ipcowala College of Pharmacy, Beyond GIDC, P.B. No. 53, Vitthal Udyognagar- 388 121, Gujarat, India0000000210134286Usmangani K. ChhalotiyaDepartment of Pharmaceutical Chemistry and Analysis, Indukaka Ipcowala College of Pharmacy, Beyond GIDC, P.B. No. 53, Vitthal Udyognagar- 388 121, Gujarat, India0000-0003-1183-2761Kesha M. PatelDepartment of Pharmaceutical Chemistry and Analysis, Indukaka Ipcowala College of Pharmacy, Beyond GIDC, P.B. No. 53, Vitthal Udyognagar- 388 121, Gujarat, IndiaJinal N. TandelDepartment of Pharmaceutical Chemistry and Analysis, Indukaka Ipcowala College of Pharmacy, Beyond GIDC, P.B. No. 53, Vitthal Udyognagar- 388 121, Gujarat, India0000-0003-1669-6519Journal Article20190406In this work, an accurate, sensitive, reproducible and precise stability indicating high performance liquid chromatographic (HPLC) method and ultra violet (UV)-visible spectroscopic method were established for the quantification and validation of <em>β</em> adrenergic drug mirabegron in bulk and its pharmaceutical dosage form. High performance liquid chromatography is a physical separation technique for a mixture of compounds that are dissolved in solution. Mirabegron is in a class of medications called diuretic. The HPLC method was developed with proposed chromatographic condition with mobile phase containing acetonitrile: water (50:50, v/v) adjusted pH 9 with 1 mL of 1% TEA. Accomplishment of UV-visible spectroscopic determination was done at wavelength maxima of 247 nm using methanol as a solvent. The linearities were in the range of 2-18 µg/mL for UV-visible spectroscopic method and 0.01-20 µg/mL for HPLC method, respectively. Validation of proposed method has been accomplished with respect to linearity, accuracy, precision, specificity and robustness. Forced degradation study has been performed under different conditions like acid and alkali hydrolysis, chemical oxidation, dry heat degradation and photolytic degradation study by use of stock solution of mirabegron and quantification has been achieved by proposed reverse phase-liquid chromatography (RP-LC) method. Mirabegron is susceptible to acid and base hydrolysis, chemical oxidation, dry heat and photolytic degradation studies; found that degradants are well resolve from parent drug peak of mirabegron. Due to the sensitivity, promptness and accuracy of methods, we rely on that the both intended methods will be useful for the regular quality control analysis and quantification of drug in bulk and pharmaceutical dosage form.https://www.chemmethod.com/article_104319_dd99f0a3128763a5a6642e7b4ce92d32.pdfSami Publishing CompanyChemical Methodologies2645-77764Issue 320200501Investigation of Physicochemical Parameters and Measurement of Ascorbate Peroxidase and Catalase Activity in the Presence of Different Concentrations of Folic Acid in Propionibacterium freudenreichii3593689935710.33945/SAMI/CHEMM/2020.3.12ENSahar ParchizadehDepartment of Biochemistry, Payame Noor University, 81581-84431, Isfahan, IranMohammad FazilatiDepartment of Biochemistry, Payame Noor University, 81581-84431, Isfahan, IranHossein SalavatiDepartment of Biochemistry, Payame Noor University, 81581-84431, Isfahan, IranBehrooz Salehi-EskandariDepartment of Biochemistry, Payame Noor University, 81581-84431, Isfahan, IranHabibollah NazemDepartment of Biochemistry, Payame Noor University, 81581-84431, Isfahan, IranJournal Article20191007<em>Propionibacterium</em> is a gram-positive genus, anaerobic to microaerophilic, and rod-shaped from propionic bacteriaceae family that is capable of producing propionic acid using transcarboxylase enzymes. The aim of this study was to investigate the effect of physicochemical parameters (temperature and pH) and ascorbate peroxidase and catalase levels at different concentrations of folic acid in <em>Propionibacterium freudenreichiii</em> to produce better and more vitamin B<sub>12</sub>. The <em>Propionibacterium freudenreichii</em> was inoculated into fermented medium containing soaked corn. Folic acid was added to the fermentation medium at different concentrations, then its absorption at 600 nm, at different temperatures and pH, was investigated. The results revealed that, the optimum pH for bacterial growth was 6.6 and the optimum bacterial growth was at 25-40 °C. Addition of folic acid at lower concentrations to the culture medium of <em>Propionibacterium freudenreichii</em> increased the UV absorption at 600 nm. It was found that, high concentration of folic acid reduced the growth rate which, indicating the negative effect of the folic acid on bacterial growth. Catalase and ascorbate peroxidase activity was determined based on H<sub>2</sub>O<sub>2</sub> consumption at 240 nm and 290 nm. In this bacterium, CAT and ascorbate peroxides activity decreased significantly with increasing folic acid concentration. It was also found that folic acid functioned as a toxin for this bacterium at high concentrations and demonstrated antioxidant properties.https://www.chemmethod.com/article_99357_1c2c51856ad4e79c2bb5e55a6e1088c1.pdf