Sami Publishing CompanyChemical Methodologies2645-77764220200301Synthesis and Characterization of New Diamine Based on Fluorine1151228995110.33945/SAMI/CHEMM.2020.2.1ENAli SadeghiniaFaculty of Science, Department of Chemistry, Golestan University, Gorgan, P.O.Box 155, IranHossein MighaniFaculty of Science, Department of Chemistry, Golestan University, Gorgan, P.O.Box 155, IranJournal Article20190105Aromatic and aliphatic diamines are key components in polyamides, polyimides, polyurea and polyurethanes. To prepare high performance and well-featured materials, attempts are directed to synthesize novel diamine in which thermo-resistant, soluble and easy-process polymers are obtained. To improve the solubility and decrease the glass transition temperature, flexible bonds are necessary for the polymer-repeating unit. These bonds decrease the internal rotational energies. In this sense, by using the heterocyclic rings as well as introducing polar functional groups such as amide in the main synthetic polymer chain, convenient polarity and solubility of the polymers are reached. Till now, extensive investigations have been conducted to prepare the aromatic monomers with high solubility and processing capabilities. In the current study, our main aim is to prepare diamines with applications in thermo-resistant polymers such as polyamide, polyimide, polyurea, and polyurethanes.Sami Publishing CompanyChemical Methodologies2645-77764220200301Study of Molecular Interactions in Binary Mixtures of Ethylmethylketone and 2-alkanol by Excess Number of i and j Molecules Around a Central Molecule j (Δnij)1231298995210.33945/SAMI/CHEMM.2020.2.2ENElham ShahbaziDepartment of Applied Chemistry, Faculty of Science, Malayer University, Malayer, 65174, IranMohammad AlmasiDepartment of Applied Chemistry, Faculty of Science, Malayer University, Malayer, 65174, IranJournal Article20190322In order to study the nature, type, and magnitude of interactions in the binary mixtures of methyl-ethyl-ketone and a series of 2-alkanol from 2-propanol up to 2-heptanol, excess (or deficit) numbers of <em>i </em>and <em>j</em> molecules around a central molecule<em> j </em>(<em> Δn<sub>ij</sub></em> ), by being linked to the KB integrals, have been used and reported at T=298.15 K. Negative values of <em>Δn<sub>ij</sub></em> and <em>Δn<sub>ji </sub></em>and positive values of <em>Δn<sub>ii</sub></em> and <em>Δn<sub>jj</sub></em> indicate the fact that in the mixtures the tendency of the similar molecular components to form the new interactions and stay together is much higher than the dissimilar molecular components. Investigating the changes in the calculated quantities for different mixtures shows that with the increase in the length of the alcoholic chain, the tendency of the heterogeneous molecules to interact with each other decreases.Sami Publishing CompanyChemical Methodologies2645-77764220200301The Activity of Alkyl Groups in Morpholinium Cation on Chemical Reactivity, and Biological Properties of Morpholinium Tetrafluroborate Ionic Liquid Using the DFT Method1301428995310.33945/SAMI/CHEMM.2020.2.3ENMohammad Jahidul IslamDepartment of Physics, European University of Bangladesh, Dhaka-1216, Bangladesh0000-0002-4125-8222Ajoy KumerDepartment of Chemistry, European University of Bangladesh, Dhaka-1216, Bangladesh0000-0001-5136-6166Sunanda PaulDepartment of Biochemistry and Molecular Biology, University of Chittagong, Chittagong, Hathazari-4334, Bangladesh0000-0001-7739-4018Md. Nuruzzaman SarkerDepartment of Physics, European University of Bangladesh, Dhaka-1216, Bangladesh0000-0003-2760-0113Journal Article20190409The physical properties, chemical and biological properties are evaluated through the Density Functional Theory (DFT) of molecular mechanics. The difference between Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) is starting from -5.91 to 6.15, which means that chemical reactions change the same for all anions. The biological activity of predictions given by QSAR calculation is forecasted where the PIC50 of all ionic liquids is near or less than -4.00, as a result, these are considered as the highly bioactive ionic liquids. To identify these molecules, computational data is used to determine the vibrational and electronic spectrum.Sami Publishing CompanyChemical Methodologies2645-77764220200301The Bis(4-methoxy-2-hydroxybenzophenone) copper(II) Complex Used as a New Precursor for Preparation of CuO Nanoparticles1431519126110.33945/SAMI/CHEMM.2020.2.4ENAliakbar Dehno KhalajiDepartment of Chemistry, Faculty of Science, Golestan University, Gorgan, IranMaryam GhorbaniDepartment of Chemistry, Payame Noor University, PO Box 19395-3697 Tehran, IranMichal DusekInstitute of Physic of the Czech Academy of Sciences, Na Slovance 2, 182 21 Prague, Czech RepublicVaclav EignerInstitute of Physic of the Czech Academy of Sciences, Na Slovance 2, 182 21 Prague, Czech RepublicJournal Article20190423<span style="font-size: 9.0pt; font-family: 'Cambria','serif'; mso-fareast-font-family: SimSun; mso-bidi-font-family: 'Times New Roman'; mso-ansi-language: IT; mso-fareast-language: EN-US; mso-bidi-language: EN-US;" lang="IT">In this study, the reaction of </span><span style="font-size: 9.0pt; font-family: 'Cambria','serif'; mso-fareast-font-family: SimSun; mso-bidi-font-family: 'Times New Roman'; mso-ansi-language: EN-US; mso-fareast-language: EN-US; mso-bidi-language: EN-US;">4-methoxy-2-hydroxybenzophenone (H<strong>L</strong>) with copper(II) nitrate three hydrate in a 1:2 molar ratio in methanol as solvent resulted in the formation of the complex Cu<strong>L</strong><sub>2</sub>. In order to prepare a suitable single crystal, slow evaporation technique was used, while for preparing complex nanoparticles, assisted ultrasound was used. Crystal structure of Cu<strong>L</strong><sub>2 </sub>was determined by single crystal X-ray diffraction. A square-planar geometry was found for Cu<strong>L</strong><sub>2</sub>. Finally, the complex was calcinated at 600 </span><span style="font-size: 9.0pt; font-family: Symbol; mso-ascii-font-family: Cambria; mso-fareast-font-family: SimSun; mso-hansi-font-family: Cambria; mso-bidi-font-family: 'Times New Roman'; mso-ansi-language: EN-US; mso-fareast-language: EN-US; mso-bidi-language: EN-US; mso-char-type: symbol; mso-symbol-font-family: Symbol;">°</span><span style="font-size: 9.0pt; font-family: 'Cambria','serif'; mso-fareast-font-family: SimSun; mso-bidi-font-family: 'Times New Roman'; mso-ansi-language: EN-US; mso-fareast-language: EN-US; mso-bidi-language: EN-US;">C for 2.5 h. The final residue was CuO nanoparticles which were characterized by SEM and XRD. There is no peak for impurity in the XRD pattern.</span><br /> <br /> <br /> <br /> <br /> <span style="font-size: 9.0pt; font-family: 'Cambria','serif'; mso-ansi-language: IT; mso-bidi-language: EN-US;" lang="IT">In this study, the reaction of </span><span style="font-size: 9.0pt; font-family: 'Cambria','serif'; mso-bidi-language: EN-US;">4-methoxy-2-hydroxybenzophenone (H<strong>L</strong>) with copper(II) nitrate three hydrate in a 1:2 molar ratio in methanol as solvent resulted in the formation of the complex Cu<strong>L</strong><sub>2</sub>. In order to prepare a suitable single crystal, slow evaporation technique was used, while for preparing complex nanoparticles, assisted ultrasound was used. Crystal structure of Cu<strong>L</strong><sub>2 </sub>was determined by single crystal X-ray diffraction. A square-planar geometry was found for Cu<strong>L</strong><sub>2</sub>. Finally, the complex was calcinated at 600 </span><span style="font-size: 9.0pt; font-family: Symbol; mso-ascii-font-family: Cambria; mso-hansi-font-family: Cambria; mso-bidi-language: EN-US; mso-char-type: symbol; mso-symbol-font-family: Symbol;"><span style="mso-char-type: symbol; mso-symbol-font-family: Symbol;">°</span></span><span style="font-size: 9.0pt; font-family: 'Cambria','serif'; mso-bidi-language: EN-US;">C for 2.5 h. The final residue was CuO nanoparticles which were characterized by SEM and XRD. There is no peak for impurity in the XRD pattern.</span><br /> <br /> <br /> <br /> <br /> Sami Publishing CompanyChemical Methodologies2645-77764220200301Permutation Entropy as a Parameter of Characterizing the Surface of a Thin Film1521609172110.33945/SAMI/CHEMM.2020.2.5ENMohammad Reza Zamani MeymianSchool of physics, Iran University of Science and Technology (IUST), 16846-13114, Tehran, IranRouhollah Haji AbdolvahabSchool of physics, Iran University of Science and Technology (IUST), 16846-13114, Tehran, IranJournal Article20190708In this work, silver thin films were prepared using sputtering at different deposition times with the nanoscale thickness. To investigate their surface morphology, atomic force microscopy (AFM) and scanning electron microscopy (SEM) were employed. The surface topography of the samples studied using the AFM. The results revealed that, the roughness of the thin films enhanced by increasing the sputtering time. The permutation entropy (PE) was introduced as an interesting parameter to characterize the surface morphology. At the best of our knowledge, it is the first time one uses the PE for characterizing the thin films. Although the roughness might always enhance by increasing the film thickness, it was not the case for PE. The PE was found to be an independent parameter for characterizing the surface of thin film.Sami Publishing CompanyChemical Methodologies2645-77764220200301Conformational Analysis of 2-halo-1,3,2-dioxaphosphinanes: A Density Functional Theory (DFT) Investigation1611719315310.33945/SAMI/CHEMM.2020.2.6ENMasoumeh Vafaei-NezhadDepartment 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 Fatemeh ShafieiDepartment of chemistry, Faculty of science, Arak Branch, Islamic Azad University, Arak, IranJournal Article20190530This research aimed at evaluating the stability of the 2-halo-1,3,2-dioxaphosphinanes conformers at the LC-BLYP/aug-cc-pVTZ level of theory. The estimation of the total energy and the dipole moments of the axial and equatorial conformations were first done for the aforementioned molecules. Intermediate states of the transformations of the axial to equatorial conformer were determined. In the basis of the calculations, the axial conformer was found to be more stable than the equatorial conformer in these molecules. Transition states of these transformations were studied, as well. IN addition, the energetic and thermodynamics parameters of these transformations were investigated. Change of the P=O bond distances were illustrated with <em>endo</em> and <em>exo</em>-anomeric effects. The comparison of the P-O bond distances indicated the shorter bonds in the axial conformer compared to the equatorial conformer. These changes attributed to a dominant LP (2)O ® σ* (P-X) negative hyperconjugation interaction between a pair of non-bonded electrons on oxygen and the adjacent P-X bond in axial conformer. The partitioning of the total electronic energy E(tot) into Lewis E(L) and non-Lewis E(NL) parts was performed using the concept of the natural bond orbital (NBO) analysis. Then, the natural coulomb electrostatic (NCE) potential energies, total energies into Lewis components, and total steric exchange energies were estimated. Calculations revealed that axial conformer was more stable than the equatorial conformer in the studied molecules. In addition, the barrier energy values of the transformations of axial®boat®equatorial conformers enhanced with decreasing the electronegativity of halogen.Sami Publishing CompanyChemical Methodologies2645-77764220200301Investigation of ACE Inhibitory Effect and Antioxidant Activity of Peptide Extracted from Spirulina Platensis1721809315510.33945/SAMI/CHEMM.2020.2.7ENGholamreza MahdiehDepartment of Biochemistry, Payame Noor University, 81581-84431, Isfahan, IranMohamad FazilatiDepartment of Biochemistry, Payame Noor University, 81581-84431, Isfahan, IranMahdieh IzadiDepartment of Biochemistry, Payame Noor University, 81581-84431, Isfahan, Iran0000-0002-9708-7952Aliasghar PilehvarianDepartment of Biochemistry, Payame Noor University, 81581-84431, Isfahan, IranHabibollah NazemDepartment of Biochemistry, Payame Noor University, 81581-84431, Isfahan, IranJournal Article20190331Spirulina platensis is a green-blue microalgae and a rich source of many nutrients such as protein, vitamins, and minerals. Spirulina contains peptides that have therapeutic and beneficial effects on the human body. In this study, peptide Ile-Gln-Pro from spirulina platensis was extracted using alcalase enzyme and purified by ultrafiltration and silica gel columns, and the fractions were identified using RP-HPLC analysis. The molecular weight of the tripeptide was determined by GC/mass spectroscopy. The peptide extracted with a concentration of 6.23 mg/mL and a purity of 75.72%. Then its inhibitory effect on angiotensin <em>I</em>-converting enzyme (ACE) and its anti-oxidant properties were investigated using DDPH (2,2-diphenyl-1-picrylhydrazyl) assay.Sami Publishing CompanyChemical Methodologies2645-77764220200301Assessment of Cr(VI) Biosorption from Aqueous Solution by Artificial Intelligence1811909409010.33945/SAMI/CHEMM.2020.2.8ENReza BeigzadehDepartment of Chemical Engineering, Faculty of Engineering, University of Kurdistan, Sanandaj, Iran0000-0002-2987-5420Seyed Omid RastegarDepartment of Chemical Engineering, Faculty of Engineering, University of Kurdistan, Sanandaj, IranJournal Article20190612This work investigates the efficiency of date palm fiber as a biosorbent to the removal of Cr(VI) from aqueous solution. The effect of four main factors including, the initial pH, initial Cr(VI) concentration, biosorbent dosage, and time were assessed. The results revealed that, the maximum 89% removal of Cr(VI) at time 50 min, initial pH 3.2, initial Cr(VI) 181 ppm, and biosorbent dosage 0.8% (w/v) was obtained. The artificial neural network (ANN) model was developed to predict the Cr(VI) removal as a function of the studied variables. A number of data points were considered as test data to validate the model. The results indicated a high accuracy of the ANN modeling in estimating the target variable.Sami Publishing CompanyChemical Methodologies2645-77764220200301Investigation of Adsorption of the Nitrosamine Molecule as a Carcinogen Agent on the AlN Nanotubes: A DFT Study1912029415310.33945/SAMI/CHEMM.2020.2.9ENBatoul MakiabadiDepartment of Chemical Engineering, Sirjan University of Technology, Sirjan, IranMohammad ZakarianezhadDepartment of Chemistry, Payame Noor University, Tehran, IranJournal Article20190601In this study, chemical reactivity of (4,0) and (5,0) AlN nanotubes by interaction with nitrosamine molecule as a carcinogen agent was investigated using the B3LYP/6-311++G (d) level of theory. The HOMO–LUMO gap, electronic chemical potential (<em>m</em>), hardness (<em>ƞ</em>), softness (S), the maximum amount of electronic charge (DN<sub>max</sub>), and electrophilicity index (<em>ω</em>) for the monomers and complexes were calculated. The results show that the interaction of NA with nanotubes cab be changes electronic properties of nanotubes. To investigate the interactions between the NA molecule and nanotubes, analysis of atoms in molecules was performed at B3LYP/6-311++G (d) level of theory. The Multiwfn program was used to calculation of electron density of states (DOS). The charge transfer in complexes was calculated using the NBO analysis. The results of this work were compared with the results of adsorption of NA molecule on BN nanotubes. It is expected that the AlN nanotubes can be used as sensor for detection of NA molecules.Sami Publishing CompanyChemical Methodologies2645-77764220200301Electro-Optical and Photovoltaic Properties of Oligothiophene and Derivatives; Experimental and Theoretical Investigations2032199554310.33945/SAMI/CHEMM.2020.2.10ENRchid KacimiMEM, (ESTM), University Moulay Ismail, Meknes, MoroccoKhawla KhouzamiMIFT, University of Messina, ItalyTayeb AbramMEM, (ESTM), University Moulay Ismail, Meknes, Morocco0000-0002-0450-0753Lahcen BejjitMEM, (ESTM), University Moulay Ismail, Meknes, MoroccoMohammed Nassiri BennaniCBAE Laboratory, Faculty of Science, University Moulay Ismail, Meknes, MoroccoMohammed BouachrineMEM, (ESTM), University Moulay Ismail, Meknes, MoroccoMCNS Laboratory, Faculty of Science, University Moulay Ismail, Meknes, Moroccohttps://orcid.org/00Journal Article20190608In this work, conjugated polymers based on thiophene: polythiophene, poly (3-alkythiophene) and poly (alkylbithiophene) were characterized using the nuclear magnetic resonance (NMR) and UV spectroscopy to determine their spectroscopic properties. Then, their structural, electronic and vibrational properties were investigated using the density functional theory (DFT) calculations by the oligomeric approach. The optoelectronic properties were assessed, as well. The obtained results were discussed basing on the influence of substitution on the properties of the oligomers. The possibility of thiophene based oligomers photovoltaic application was also studied. We have shown that the octithiophene (8T) its derivatives have a very good conversion rate and it serves as a candidate for the photovoltaic application.