Iranian Chemical Science and Technologies AssociationInternational Journal of New Chemistry2645-72379220220301Investigation of the conversion process of verdoheme Hydroxyl Iron (II) to biliverdin Iron (II): Theoretical study8410124709610.22034/ijnc.2022.1.7ENShahriyar SarabiDepartment of chemistry, East Tehran Branch, Islamic Azad University, Tehran, IranParisa Rajabali JamaatDepartment of chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran0000-0002-9787-5852Hoorieh DjahanianiDepartment of chemistry, East Tehran Branch, Islamic Azad University, Tehran, IranJournal Article20210207Heme oxygenase (HO) is an enzyme that breaks down heme and as a result iron is recycled in most organisms, including the human body. This enzyme produces bilirubin, divalent iron, and carbon monoxide. Heme Oxygenase was first described in the late 1960s [1-3]. Study of the reaction of the peripheral substituents on the heme ring with verdohemes (5-oxaporphyrin iron complexes) offers models that are not very well known. In this work, a theoretical study of destruction reaction of verdohemes was carried out and the effect of peripheral substitutions on its hydrolysis process was investigated. Theoretical calculations show that hydrolysis of verdohemes non-peripheral substituent than hydrolysis of verdohemes with a peripheral substituent done faster. On the other hand, hydrolysis of verdohemes non-environmental is a more energy efficient alternative. To better understand this process, theoretical calculations were performed using the DFT method. Calculations of the stability energy of the compounds showed that the higher the intermolecular interactions of hydrogen, the greater the stability of the compound. Also, the highest stability energy is related to compound D, which has more intermolecular interactions from type of the hydrogen bonds.Iranian Chemical Science and Technologies AssociationInternational Journal of New Chemistry2645-72379220220301The role of insertion of Li atom in C60-Porphyrin-Metalloporphyrin, M = (V, Cr, Ni, Cu) as dyes in the DSSC by using the theoretical outlook10212824709510.22034/ijnc.2022.1.8ENSaeed JamehbozorgiChemistry Department, Sciences Faculty, Hamedan Branch, Islamic Azad University0000-0002-4881-0171Manizheh GhahramanpourChemistry Department, Sciences Faculty, Arak Branch, Islamic Azad UniversityMahyar RezvaniChemistry Department, Sciences Faculty, Hamedan Branch, Islamic Azad UniversiryJournal Article20201127In the present investigation, density functional theory with Grimme correction and time-dependent semi-empirical ZINDO/S approaches have been employed to scrutinized supra-molecular triad system as a dye sensitizer and also effect of insertion of Li atom into the C60 cavity. The impacts of the kind of transition metal in the Porphyrin ring and insertion of Li atom in the C60 fullerene on the energies of frontier molecular orbital (FMO) and UV–Vis spectra have been considered. Structural optimizations of supra-molecular triad and quantum molecular descriptor (QMD) have been carried out through the SIESTA package. We have analyzed charge transfer between two interacting species trough well-known Mulliken, Hirshfeld and Voronoi charges analysis. In addition light-harvesting efficiency (LHE), electronic transitions, chemical hardness (η), electrophilicity index (ω), electron accepting power (ω+) have been obtained with using the Orca package. We can learn that supra-molecular triad complexes Li@C60–Porphyrin–Metalloporphyrine (M = V, Cr, Ni and Cu) with low energy gap, highest light-harvesting efficiency (LHE) are outstanding efficient as Dye-sensitized solar cell (DSSC) industry.Iranian Chemical Science and Technologies AssociationInternational Journal of New Chemistry2645-72379220220301Effective Parameters on Biosynthesis of Silver using the Pelargonium sidoides Root Extract"12914324709710.22034/ijnc.2022.1.9ENMorvarid KeshavarzResearch Center of Modeling and Optimization in Science and Engineering, Islamic Azad University, South Tehran Branch, Tehran, Iran.Leila TorkianResearch Center of Modeling and Optimization in Science and Engineering, Islamic Azad University, South Tehran Branch, Tehran, Iran.0000-0002-8928-7321Journal Article20210816A green synthetic approach using Pelargonium sidoides root extract was applied and optimized for preparing silver nanoparticles (NSs). The green synthesis of nanoparticles using plants and their extracts is considered as a representative approach in material syntheses for environmental benignity.<br /><br />In this research, the root extract of Pelargonium sidoides plant has been used as a reducing agent for the synthesis of silver nanoparticles in an environmentally friendly manner without the use of toxic substances and aqueous solvents.<br /><br />The synthesized NSs were investigated by X-ray diffraction method (XRD), UV-Vis spectrophotometer, transmission electron microscopy (TEM), and scanning electron microscopy (SEM). SEM and TEM images obtained show that the synthesized NSs have spherical shape with around 22 nm sizes, which is properly consistent with the results of Shearer method. Different parameters affecting the formation performance of nanoparticles such as temperature, pH, concentrations of silver nitrate and root extract and resting time were characterized and optimized.Iranian Chemical Science and Technologies AssociationInternational Journal of New Chemistry2645-72379220220301Investigation of Morphology and Antibacterial Properties of Nylon 6, 6/PANI/ZnO Nanocomposite14415224739810.22034/ijnc.2022.2.11ENMaryam FarbodiIranBehnam MahdaviIranJournal Article20210526In this paper, the Nylon 6,6/Polyaniline/Zinc oxide nanocomposite with different weight loadgings of each component were prepared. Antibacterial properties of the prepared nanocomposites were investigated against gram-positive Staphylococcus and gram-negative Escherichia coli (E. coli) bacteria using Resazurin indicator and optical density measurements. The results showed that the addition of equal quantities of Polyainine and ZnO nanoparticles with 5% wt. of each component to Nylon 6,6 produce the best antibacterial effect. The antibacterial effect of nanocomposite is higher on gram-negative bacteria in compared to gram-positive one. Investigation of the morphologies of optimum nanocomposite by FESEM showed its proper morphology, sufficient porosity, and high surface area for contact with bacteria. Elucidation of functional groups in optimum specimen by FT-IR revealed the existence of them in nanocomposite representing the successful formation of nanocomposite.Elucidation of functional groups in optimum specimen by FT-IR revealed the existence of them in nanocomposite representing the successful formation of nanocomposite.Iranian Chemical Science and Technologies AssociationInternational Journal of New Chemistry2645-72379220220301Advance Technology in Wastewater Treatment: A Brief Assessment15316424850010.22034/ijnc.2022.3.5ENKeshav K.SinghDepartment of Chemistry, Dr. Hari Singh Gour Central University, Sagar-470003, IN0000-0003-4812-4478Journal Article20211014In the context of the characterization of increasing impurities, rapid urbanization and industrialization, and decrease in the available water resources, the application of conventional water treatment and wastewater treatment procedures is becoming more difficult. Recent development processing techniques, such as disinfection and antimicrobial mechanisms, membrane filtration, sensing and monitoring, and UV radiation, are very promising and therefore revised in this paper, providing alternatives to better protect human health and the environment. Its fundamental principles, main applications, and recent innovations have been emphasized. Particularly in comparison to their existing conclusions and recommendations research needs, the benefits and drawbacks of such technologies are demonstrated. Conventional wastewater treatment technology, along with wastewater minimization and water recycling programs, provides promise for reducing and maybe preventing, the unavoidable loss of useful water. The conclusion is that the applications of these technologies will be enhanced at an unparalleled scale alongside increasing knowledge and advances in the industrial sector.