Sami Publishing CompanyAdvanced Journal of Chemistry, Section A2645-77683420200701In Silico Approach Towards the Prediction of Drug-likeness, in Vitro Microbial Investigation and Formation of Dihydropyrrolone Conjugates3783909619810.33945/SAMI/AJCA.2020.4.1ENKeyur PandyaDepartment of Chemistry, Arts, Science, and Commerce College, Veer Narmad South Gujrat University, Surat, Gujrat, India0000-0002-1282-7078Bhavesh DaveDepartment of Chemistry, M.B. Patel Science College, Sardar Patel University, Anand, Gujarat, IndiaRajesh PatelDepartment of Organic Chemistry, Shri A.N. Patel P.G. Institute of Research and Sciences, Anand, Gujarat, IndiaPiyush DesaiDepartment of Chemistry, Arts, Science, and Commerce College, Veer Narmad South Gujrat University, Surat, Gujrat, IndiaJournal Article20190923In this research study, we have synthesized a library of 2-substituted-1-(2-(5-((5-5-benzoyl-1H-benzo[d][1,2,3]triazole-1-yl)methyl)-2-thioxo-1,3,4-oxadiazol-3(2H)-yl) acetamido)-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylic acids from 1H-benzo[d][1,2,3] triazole-5-yl)(phenyl)methanone. The synthesized compounds were characterized using <sup>1</sup>H NMR, <sup>13</sup>C NMR, C,H,N elemental analysis and mass spectroscopy studies. All the compounds were investigated for their <em>in silico</em> ADME prediction properties, <em>in vitro</em> antibacterial activity against four bacterial strains, antifungal activity against two fungal strains, and antimycobacterial activity against the H37Rv. All the compounds revealed good to moderate activity against the bacterial strain. Among all the compounds, <strong>6b</strong> and <strong>6f </strong>showed better antimycobacterial agents compared with that of the standard drug ciprofloxacin and pyrazinamide, whereas <strong>6a, 6b,</strong> and <strong>6e</strong> were found to be excellent antifungal and antibacterial agent compared standard drugs clotrimazole and ciprofloxacin. The results of the in-silico analysis depicted that the synthesized compounds had excellent drug-likeness properties.Sami Publishing CompanyAdvanced Journal of Chemistry, Section A2645-77683420200701Spectroscopic Behavior, FMO, NBO Analysis of Pethidine and Diclofenac Drugs by Theoretical Approach3914079710910.33945/SAMI/AJCA.2020.4.2ENMostafa KhajehzadehDepartment of Chemistry, Faculty of Science, Arak Branch, Islamic Azad University, Arak, Iran Young Researchers and Elite Club, Gachsaran Branch, Islamic Azad University, Gachsaran, Iranorcid.org/0000-0002-3841-9021Sedigheh RahmaniaslDepartment of Chemistry, Faculty of Science, Gachsaran Branch, Islamic Azad University, Gachsaran, IranJournal Article20190830In this work, the complete structural, vibrational, electronic, and spectroscopic properties (<sup>1</sup>H, <sup>13</sup>C NMR, UV–vis) and, natural bond orbital (NBO), Frontier molecular orbital (FMO) analysis of ethyl,1-methyl-4-phenylpiperidine-4-carboxylate (pethidine) and 2-(2-((2,6-dichlorophenyl)amino)phenyl)acetic acid (diclofenac) drugs were investigated in the gas and liquid phases by using the density functional theory (DFT/B3PW91) method and DGDZVP level of theory. Moreover, CIS-DGDZVP was used to calculate the energy and wavelength absorption (<em>λ</em><sub>max</sub>) of electronic transitions and its nature within the pethidine and diclofenac drugs. Therefore, for further analysis of these drugs, the effects of solvents on UV-vis and NMR spectra were investigated. The results revealed that the polarity of the solvents plays a crucial role in the structure and properties of the pethidine and diclofenac drugs. The <sup>1</sup>H and <sup>13</sup>C NMR spectra, NBO, the amount of global hardness, softness, ionization energy, electron affinity energy, the highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), Frontier molecular orbitals analysis, hybridization, zero-point energy (ZPE), total energy (<em>E</em><sub>T</sub>), Dipole Moment (<em>m</em>), polarizability (<em>α</em>), MEP, bond lengths, bond angles, and electro negativity were calculated in the gas and liquid phases. 3D-plots of the molecular electrostatic potential (MESP) for the studied compounds were investigated and analyzed to assess the distribution of electronic density of orbitals and nucleophilic sites of the selected molecules. The results of the spectra showed that the solvents had greater effects on pethidine. Nevertheless, as for CH<sub>3</sub>OH solvent, the zero-point energy equals to 0.344085, the total energy equal to 226.673 kcal/mol and dipole moment equal to 2.520 a.u were produced.Sami Publishing CompanyAdvanced Journal of Chemistry, Section A2645-77683420200701Adsorption and Photocatalytic Removal of Arsenic from Water by a Porous and Magnetic Nanocomposite: Ag/TiO2/Fe3O4@GO4084219728910.33945/SAMI/AJCA.2020.4.3ENMarzieh MiranzadehDepartment of Chemistry, Tarbiat Modares University, P.O. Box 14155-4838, Tehran, IranFahime AfshariIndustrial paints of Iran Co., Isfahan, IranBehnoosh KhataeiDepartment of Civil and Environmental Engineering, Tarbiat Modares University, Tehran, IranMohammad Zaman KassaeeDepartment of Chemistry, Tarbiat Modares University, P.O. Box 14155-4838, Tehran, Iran0000-0001-6840-6806Journal Article20190930As (III) regularly requires oxidation to As (V), before it can be removed from water. Here, we reported photocatalytic removal of As (III) as well as adsorption of As (III) and As (V) using a novel, porous magnetic Ag/TiO<sub>2</sub>/Fe<sub>3</sub>O<sub>4</sub>@GO nanocomposite which was characterized <em>via</em> FT-IR, XRD, SEM, and TEM. A mathematical model (the central composite design) was used to estimate the relationship between the observed adsorption and our set of variables including initial concentration of arsenic ions, adsorbent dosage, pH, and the contact time. An optimum adsorption capacity of about 91% was observed for As (III) using 20 mg adsorbent with 24 ppm initial concentration of As (III), at pH = 5, within 90 min, and room temperature. Likewise, an optimum adsorption capacity of about 87% was observed for As (V) using 11 mg adsorbent with 17 ppm initial concentration of As (V), at pH = 3, within 30 min, and room temperature. The electrostatic factors between surface charge of nanocomposite and arsenic species were used to explain adsorption behavior of As (III) and As (V) at different conditions. The Langmuir isotherm equations best interpreted the nature of adsorption of As (III) and A (V). It was found during phocatalytic process maximum R% was about 63% for As (III) using 40 mg photocatalyst.Sami Publishing CompanyAdvanced Journal of Chemistry, Section A2645-77683420200701Processing of Nanostructured TiO2 and Modification of Its Photocatalytic Behavior for Methylene Blue Degradation4224319732210.33945/SAMI/AJCA.2020.4.4ENMohammad SajjadnejadDepartment of Materials Engineering, School of Engineering, Yasouj University, Yasouj, Iran0000-0001-5112-1791Hooman Karimi AbadehDepartment of Materials Science and Engineering, School of Engineering, Shiraz University, Shiraz, IranJournal Article20191007In this work, sol-gel process was chosen to produce a photocatalytic film to degrade methylene blue. To study the structural and morphological properties, a base sol of TTIP, I-PrOH, and DEA were created. Then, with addition of 45 g/L PEG 2000, 30 g/L TiO<sub>2</sub>, and 15 g/L PEG 2000+30 g/L TiO<sub>2</sub>, three other additional sols were produced. The results of the thermogravimetry and differntial thermal analysis indicated that a calcination temperature of 550 °C is sufficient to calcinate all four layers formed in four sols. Structural X-ray studies showed that, calcination temperature is dependent of the composition. The results of this study revealed that, substrate will have an effect on the photocatalytic behavior. It was concluded that the rough sand blasted surface because of creating more film islands that enhances photocatalytic behavior is a better substrate surface condition. Degradation of Mb showed that as a result of more TiO<sub>2</sub> corporation in the film produced by the fourth sol, the fourth sol is superior in terms of photocatalytic behavior. Also it was found that, degradation of Mb is dependent on the initial concentration; and the higher initial concentration, the lower is the efficiency.Sami Publishing CompanyAdvanced Journal of Chemistry, Section A2645-77683420200701Measurement and Correlation of LLE Data for the Ternary System Water+Phosphoric Acid+1-Pentanol at 278.2 K and 288.2 K4324419740810.33945/SAMI/AJCA.2020.4.5ENSina ShekarsaraeeDepartment of Chemistry, University of Guilan, P.O. Box: 41335-19141, Rasht, IranKhadijeh KazemiDepartment of Chemistry, University of Guilan, P.O. Box: 41335-19141, Rasht, IranJournal Article20191023In this study, experimental tie-line data analysis was conducted for the ternary system (water+phosphoric acid+1-pentanol) at 278.2 K and 288.2 K and atmospheric pressure. The compositions of equilibrium phases were determined using the acid-base and the Karl Fisher titration methods and mass balance calculations. Reliability of the experimental data was investigated using the Othmer–Tobias and Hand equations. The UNIQUAC thermodynamic model was applied for correlation of the equilibrium tie-line points. The experimental tie-lines were satisfactorily regressed using the thermodynamic model (%rmsd=2.48). Distribution coefficients and separation factors were determined over the biphasic area. Separation factors were greater than one in all the investigated feeds at the studied temperatures that guarantees the successful separation process. The Kamlet-Taft parameters were applied for the LSER modeling of the obtained distribution coefficients and separation factors. The effect of temperature on extraction process was investigated by adding a modification term in Kamlet-Taft equation. The ternary system revealed good fittings with the modified LSER model. The results showed that, the temperature decrement had positive effect on the extraction ability of the 1-pentanol for separating phosphoric acid from aqueous solution.Sami Publishing CompanyAdvanced Journal of Chemistry, Section A2645-77683420200701Effect of Pure and Binary Azeotropic Fluids on Heat Pipes Performance4424539931610.33945/SAMI/AJCA.2020.4.6ENKhalifa BogarrasaDepartment of Mechanical Engineering, Faculty of Technical Sciences, Sebha, LibyaMoussa KhlifaDepartment of Chemistry, Faculty of Science, University of Sebha, Sebha, LibyaJournal Article20191007Azeotropic fluids are considered to be a beneficial discovery used in various operations involving mechanical performance of machines. It is the thermodynamic property of the fluids to absorb heat and dissipate it. For instance, the addition of alcohols in water may increase the performance of these fluids. The objective of this work was to conduct a comparative study on heat pipe performance with different working fluids. The working fluids chosen for the study were water and pure ethanol. The concentrations of ethanol in water differed between 25% and 95%. The material of heat pipes was copper with a sintered wicks structure. The experimental results revealed that, the evaporator temperature for water was lower than that of the ethanol and its mixture at high heating input. However, the heat transported by the heat pipes of water was considerably greater than that of the heat pipes of ethanol and binary fluids as working fluids.Sami Publishing CompanyAdvanced Journal of Chemistry, Section A2645-77683420200701Optimization of Ionic Polymer Metal Composite Fabrication via Chemical Electroless Plating Method; Actuation Application Study4544619975010.33945/SAMI/AJCA.2020.4.7ENMatin Sadat Saneei MousaviDepartment of Chemistry, Iran University of Science and Technology, Tehran, Iranhttps://orcid.org/0000-0003-1739-9540Faranak ManteghiDepartment of Chemistry, Iran University of Science and Technology, Tehran, IranMohammadreza KolahdouzSchool of Electrical and Computer Engineering, University of Tehran, Tehran, IranJournal Article20191014In this study, ionic polymer metal composite was fabricated using the optimized chemical electroless plating (CEP) method. Bath ultra-sonication was employed to deposit the platinum ions on the nafion sheet which decreased the time of deposition from 24 h to 3 h. Morphology of the fabricated ionic polymer metal composite (IPMC) was characterized using the atomic force microscopy (AFM) and field emission scanning electron microscopy (FESEM). A smooth platinum layer with the thickness of about 1 µm was deposited on the nafion sheet after one step deposition. Strain analysis also revealed high quality electrode deposition on the nafion sheet. Inductively coupled plasma (ICP) spectroscopy was utilized to measure the quantitative deposition of Pt ions on the nafion sheet through sonication process. 97.4% of the Pt ions in the solution were deposited on the nafion using the optimized CEP process. Voltage-angle and force-voltage characterizations were also employed to assess the actuation application of the fabricated IPMC.Sami Publishing CompanyAdvanced Journal of Chemistry, Section A2645-77683420200701Evaluation of Medicinal Effects of Isoxazole Ring Isosteres on Zonisamide for Autism Treatment by Binding to Potassium Voltage-Gated Channel Subfamily D Member 2 (Kv 4.2)4624729975210.33945/SAMI/AJCA.2020.4.8ENMehdi NabatiResearch and Development Department, Shari Pharmaceutical Company, Tehran, IranVida Bodaghi-NamilehDepartment of Toxicology and Pharmacology, Faculty of Pharmacy, Tehran University of Medical Sciences, Tehran, IranJournal Article20191019The present research study discusses discovery of the novel drugs based on Zonisamide (FDA-approved drug) to treat the autism disease. We designed novel compounds by changing the pyrazole ring of the molecular structure with its isosteric rings. The main goal of the present study is evaluation of isosterism effect on Zonisamide compound. The studied pyrazole isosters are isothiazole, [c] azaphosphole, [d] azaphosphole, oxaphosphole, thiaphosphole and diphosphole. First, all designed molecular structures were optimized using density functional theory (DFT) computational method by B3LYP/6-311++G(d,p) basis set of theory. All the computations were performed in isolated form at room temperature. Then, making complex of all optimized molecular structures with <em>A</em>-type potassium voltage gated subfamily d member 2 (Kv 4.2) was studied. The ligand-receptor complexes energy data showed all designed molecules except (1H-indazol-3-yl)methanesulfonamide interct with channel weakly. The residues Phe 75, Asp 86, Phe 84, and Phe 74 played main role in making complex with (1H-indazol-3-yl)methanesulfonamide. However, the ADME and biological properties of the designed molecules were carried out using swissADME and FAF-Drugs4 web tools. Based on the ligand-channel complexes docking data and biochemical properties of the compounds, the pyrazole pentet ring is a suitable isostere for isoxazole ring in Zonisamide.Sami Publishing CompanyAdvanced Journal of Chemistry, Section A2645-77683420200701Mitigation of Cu(II) from Aqueous Solution by Using Sandal Santalum Album Distillation Biomass47348410028110.33945/SAMI/AJCA.2020.4.9ENQadeer Ul HassanDepartment of Chemistry and Biochemistry, University of Agriculture Faisalabad, Faisalabad, PakistanAdil MunirDepartment of Chemistry and Biochemistry, University of Agriculture Faisalabad, Faisalabad, PakistanAsad BashirDepartment of Chemistry and Biochemistry, University of Agriculture Faisalabad, Faisalabad, PakistanFarhan AliDepartment of Chemistry and Biochemistry, University of Agriculture Faisalabad, Faisalabad, PakistanRana Muhammad ShahidDepartment of Chemistry, Minhaj University Lahore, Lahore, PakistanJournal Article20190914In this study, mitigation of Cu(II) from aqueous solutions was evaluated using the sandal <em>Santalum Album</em> as biosorbent. The removal capacity of the Cu(II) was studied in batch experiments including such as initial metal concentration (25-400 mg/L), biosorbent dose (0.05-0.2 g), effects of contact time (0-1440 min), kinetics and pre-treatment of the biosorbent. The maximum removal of Cu(II) was obtained at the optimum pH of 5. The maximum equilibrium uptake for Cu(II) was Ba(OH)<sub>2</sub>-SA(248.8 mg<strong>/</strong>g<sup>-1</sup>) at 400 ppm. Kinetics studies explained that, mitigation of the Cu(II) was very fast from 0 to 120 min and achieved equilibrium at 240 min. The equilibrium was well explained by Frendlich isotherm. Kinetics was well fitted to pseudo second order equation with high R<sup>2</sup> values. Sami Publishing CompanyAdvanced Journal of Chemistry, Section A2645-77683420200701Theoretical Investigation to Corrosion Inhibition Efficiency of Some Chloroquine Derivatives Using Density Functional Theory48549210039510.33945/SAMI/AJCA.2020.4.10ENBabatunde Temitope OgunyemiDepartment of Chemistry, Federal University Otuoke, Bayelsa, NigeriaDayo Felix LatonaDepartment of Chemistry, Osun state University, Oshogbo, NigeriaAbraham Abiodun AyindeDepartment of Chemistry, University of Ibadan, Ibadan, NigeriaIsaiah Ajibade AdejoroDepartment of Chemistry, University of Ibadan, Ibadan, NigeriaJournal Article20191008In this work, the potential of corrosion inhibition of four chloroquine derivatives; <em>N<sup>4</sup></em>-(7-Chloroquinolin-8-ol-4-yl)-<em>N<sup>1</sup></em>,<em>N<sup>1</sup></em>-diethylpentane-1,4 diamine (M<sub>2</sub>), <em>N<sup>4</sup></em>-(7-Chloroquinolin-8-amino-4-yl)-<em>N<sup>1</sup></em>,<em>N<sup>1</sup></em>-diethylpentane-1,4 diamine (M<sub>3</sub>) and <em>N<sup>4</sup></em>-(5-bromo-7-Chloroquinolin-8-amino-4-yl)-<em>N<sup>1</sup></em>,<em>N<sup>1</sup></em>-diethylpentane-1,4-diamine (M<sub>4</sub>) were investigated. Their chemical descriptors which include molecular volume, softness, chemical hardness, electronegativity, fraction (ΔN) and electrophilicity index (<em>ω</em>) dipole moments, surface of the molecule, and electronic parameters which include the E<sub>HOMO</sub> (the highest occupied molecular orbital of energy); E<sub>LUMO</sub> (lowest unoccupied molecular orbitals of energy) and energy gap (E<sub>LUMO</sub>-E<sub>HOMO</sub>) were calculated using the DFT/B3LYP/6-311 G approach. The results revealed an established correlation between the electronic structures and the quantum parameters of the studied molecules together with their inhibition efficiency toward corrosion process. Also chloroquine derivatives with –NH<sub>3</sub> substituent: M<sub>3</sub> and M<sub>4</sub> were predicted to have enhanced inhibition efficiency.Sami Publishing CompanyAdvanced Journal of Chemistry, Section A2645-77683420200701Utilization of Sustainable Energies for Purification of Water49350910070710.33945/SAMI/AJCA.2020.4.11ENMohammad SajjadnejadDepartment of Materials Engineering
School of Engineering
Yasouj University
Yasouj, Iran0000-0001-5112-1791Seyed Mohammad Saleh HaghshenasDepartment of Materials Science and Engineering, School of Engineering, Shiraz University, Shiraz, IranVahid Tavakoli TarghiDepartment of Mining and Metallurgical Engineering, Amirkabir University of Technology (Tehran Polytehnic) Tehran, IranHossein Ghafarian ZahmatkeshDepartment of Chemistry, Amirkabir University of Technology (Tehran Polytehnic), Tehran, IranMohammad NaeimiDepartment of Mining and Metallurgical Engineering, Amirkabir University of Technology (Tehran Polytehnic) Tehran, IranJournal Article20191019Water and energy are the most important topics on the environment and sustainable energy development agenda. The social and economic health of the modern world depends on sustainable supply of both energy and water. Many areas worldwide suffering from fresh water shortage are becoming increasingly dependent on purification as a highly reliable and non-conventional source of fresh water. Therefore, purification market has greatly expanded in recent decades and expected to continue in the coming years. The integration of renewable energy resources in purification and water purification has become increasingly attractive. This is justified by the fact that areas of fresh water shortages have plenty of solar energy and these technologies can be used due to their low operating and maintenance costs. This review paper discusses the systems that can be used to harness renewable energy sources including, solar collectors, solar ponds, photovoltaics, wind energy and geothermal energy and finally a discussion and conclusion about some distinguished features of each process. Merging of these renewable energy sources with conventional sources has led to optimize the performance of purification plant, less maintenance requirement and reduction in overall cost. It was found that, to choose the best renewable energy source for a purification plant in a particular area, important determinative factors should be considered such as water salinity, area remoteness, plant size, technical infrastructure of the plant, capacity factor, energy consumption and capital cost of the equipment.Sami Publishing CompanyAdvanced Journal of Chemistry, Section A2645-77683420200701Thermotropic Liquid Crystalline Polyesters Using Aromatic Rigid Diols, Unsaturated Fumaric Acid and Flexible Sebacic Acid51052310091110.33945/SAMI/AJCA.2020.4.12ENApparav WaleChemical Engineering and Process Development Division, National Chemical Laboratory, Dr. Homi Bhabha Road, Pashan Pune-411 008, IndiaSmita MuleChemical Engineering and Process Development Division, National Chemical Laboratory, Dr. Homi Bhabha Road, Pashan Pune-411 008, IndiaAtul DhageChemical Engineering and Process Development Division, National Chemical Laboratory, Dr. Homi Bhabha Road, Pashan Pune-411 008, IndiaKhudbudin MulaniChemical Engineering and Process Development Division, National Chemical Laboratory, Dr. Homi Bhabha Road, Pashan Pune-411 008, IndiaSurendra PonrathnamChemical Engineering and Process Development Division, National Chemical Laboratory, Dr. Homi Bhabha Road, Pashan Pune-411 008, IndiaNayaku ChavanChemical Engineering and Process Development Division, National Chemical Laboratory, Dr. Homi Bhabha Road, Pashan Pune-411 008, IndiaJournal Article20191114In the present study, seven different series of thermotropic liquid crystalline polyesters (TLCPs) containing unsaturated fumaroyl chloride and flexible sebacoyl chloride were synthesized using the interfacial polymerization methodology. Homopolyesters prepared with saturated flexible spacer such as sebacoyl chloride were mesomorphic whereas homopolyesters synthesized using unsaturated aliphatic spacer such as fumaroyl chloride that was non-mesomorphic. Aromatic diad and triad based mesogenic diols were selected as rigid moiety for liquid crystalline phase formation. Within each series, copolyesters were synthesized by varying relative mole ratio of the above two aliphatic diacid chlorides. Most of the liquid crystalline polyesters showed solubility in phenol:tetrachloroethane (60:40) at 40 ᵒC.Sami Publishing CompanyAdvanced Journal of Chemistry, Section A2645-77683420200701Synthesis, Characterization and Antibacterial Activity Studies of Some Transition Metal Chelates of Mn(II), Ni(II) and Cu(II) with Schiff Base Derived from Diacetylmonoxime with O-phenylenediamine52453310100810.33945/SAMI/AJCA.2020.4.13ENAbdulsalam HamilDepartment of Chemistry, Faculty of Science, Sebha University, Sebha, Libya0000-0002-6364-8221Khalifa Mosbah KhalifaDepartment of Chemistry, Faculty of Science, Sebha University, Sebha, LibyaArabya Abdelsalam AlmutalebDepartment of Chemistry, Faculty of Science, Sebha University, Sebha, Libya0000-0002-7245-5798Mariam Qasim NouradeanDepartment of Chemistry, Faculty of Science, Sebha University, Sebha, LibyaJournal Article20191103In this study, the transition metal chelates of Mn(II), Ni(II) and Cu(II) with Schiff base were synthesized and characterized. The elemental analysis data showed that, the isolated chelates are in 1:1 [M:L] ratio. The molar conductance values revealed that the chelates are none electrolyte in nature. The results of magnetic moment measurements demonstrated that, the chelates of Mn(II) and Cu(II) have unpaired electrons and chelates of Ni(II) is diamagnetic. The infrared spectral data displayed the main coordination sites of (2E, 3E)-3-((2-aminophenyl)imino)butan-2-one oxime towards Mn(II), Ni(II) and Cu(II) ions. The electronic spectrum results of the Schiff base ligand and its chelates suggest that the Mn(II) and Cu(II) chelates have octahedral structure and Ni(II) chelate is square planar.Sami Publishing CompanyAdvanced Journal of Chemistry, Section A2645-77683420200701Synthesis, Spectroscopy and X-ray Crystallography Structure of Pyridine 4-Carbaldehyde Semicarbazone Schiff Base Ligand53454110195710.33945/SAMI/AJCA.2020.4.14ENFarzaneh MahmoudiDepartment of Chemistry, Lorestan University, Khoramabad 68151-44316, IranSaeed FarhadiDepartment of Chemistry, Lorestan University, Khoramabad 68151-44316, IranMichal DusekInstitute of Physics of the Czech Academy of Sciences, Na Slovance 2, 18221 Prague 8, Czech RepublicMorgane PouponInstitute of Physics of the Czech Academy of Sciences, Na Slovance 2, 18221 Prague 8, Czech RepublicJournal Article20191109In this work, pyridine 4-carbaldehye semicarbazone Schiff base ligand (HL) was synthesized with condention of pyridine 4-carbaldehyde and semicarbazide hydrochloride in reflux method. The HL was characterized using the CHN elemental analysis, FT-IR, UV-Vis, and <sup>1</sup>H NMR spectroscopy. The single crystals of HL prepared and used for the X-ray crystallography. Single-crystal X-ray diffraction revealed that, HL crystallized in a triclinic system with the space group P-1. The FT-IR spectra and X-ray crystallography results suggested that the HL ligand is in keto form.Sami Publishing CompanyAdvanced Journal of Chemistry, Section A2645-77683420200701Electronics Structure and Optical Properties of Ag2BiO3, (Ag2)0.88Fe0.12BiO3: A First Principle Approach54255010256510.33945/SAMI/AJCA.2020.4.15ENUnesco ChakmaDepartment of Electrical and Electronic Engineering, European University of Bangladesh, Gabtoli, Dhaka-1216, Bangladesh0000-0003-1711-7216Ajoy KumerDepartment of Chemistry, European University of Bangladesh, Gabtoli, Dhaka-1216, Bangladesh0000-0001-5136-6166Kamal Bikash ChakmaDepartment of Electrical and Electronic Engineering, European University of Bangladesh, Gabtoli, Dhaka-1216, BangladeshMd. Tawhidul IslamDepartment of Electrical and Electronic Engineering, European University of Bangladesh, Gabtoli, Dhaka-1216, Bangladesh0000-0002-5024-5781Debashis HowladerDepartment of Electrical and Electronic Engineering, European University of Bangladesh, Gabtoli, Dhaka-1216, Bangladesh0000-0003-4149-971XJournal Article20191229Electronic band structures, the total density of state, partial density of state and optical properties were investigated using first principle method for Ag<sub>2</sub>BiO<sub>3 </sub>via Generalized Gradient Approximation (GGA) based on the Perdew–Burke–Ernzerhof (PBE0). The band gap was found to be 0.490 eV which is supported for good semiconductor. The density of state and partial density of state were simulated for evaluating the nature of 5s, 4d for Ag, 6s, 4f, 5d, 6p for Bi and 2s, 2p for oxygen atom for Ag<sub>2</sub>BiO<sub>3 </sub>orbital travelling from the maximum valance band to minimum conduction band to explain the transition of electron due to hybridization. The optical properties including, absorption, reflection, refractive index, conductivity, dielectric function and loss function were calculated which can account for the superior absorption of the visible light. The key point of this research study was to determine the activity on electronics structure and optical properties for Fe doped by 12%. Regarding the band gap and optical properties, Ag<sub>2</sub>Bi<sub>0.88</sub>Fe<sub>0.12</sub>O<sub>3 </sub>can give more conductivity compared with that than of the Ag<sub>2</sub>BiO<sub>3</sub>,showing as a superconductor.<sub><br /></sub>