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new Chemistry - Volume:11 Issue: 4, Autumn 2024

International Journal of new Chemistry
Volume:11 Issue: 4, Autumn 2024

  • تاریخ انتشار: 1402/12/11
  • تعداد عناوین: 11
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  • Beheshteh Ajdari, Tayyebeh Madrakian *, Abbas Afkhami Pages 270-283

    Schiff base network1 (SNW1) is a recently synthesized covalent organic framework (COF) that has garnered significant interest in the field of materials science and chemistry. It is synthesized through the condensation reaction of melamine with terephthaldehyde and has abundance of imine functional groups present within its chemical structure. Due to its distinctive characteristics such as elevated specific surface area, exceptional thermal and chemical durability, simple synthesis process, and notable electrochemical conductivity, numerous investigations have been conducted on this COF across diverse analytical chemistry domains. Our research group also explored the applications of this COF and its composites in different fields like microextraction methods, adsorptive removal of environmental contaminants, and electrochemical sensing of heavy metals. In this respect, we decided to introduce SNW1 COF in this short review and have a detailed discussion on its chemistry, and its scrutinized applications in analytical chemistry. Additionally, the literature that has been analyzed yielded pivotal insights, and a set of suggestions have been formulated for subsequent scholarly pursuits.

    Keywords: Covalent organic frameworks, Schiff base network1 (SNW1), Electrochemical sensors, Microextraction, adsorptive removal, Analytical Chemistry
  • Parnian Gholami Dastnaei *, Mehrdad Ghazinezhad Pages 284-310

     Hydrogels now play a more crucial role than ever thanks to the development of technology. Because of their unique properties, hydrogels can withstand high water and biological fluid concentrations without losing their ability to hold them in their three-dimensional networks. Typically, hydrogels are wet, rubbery, and soft materials. Additionally, they can respond to fluctuations in environmental stimuli. Hydrogels can swell in the solvent or shrink in the state of non-solubility. Moreover, they can even undergo shape volume changes of external stimuli like pH, temperature, light, and electric signals. They are highly regarded as a versatile product and can be used in a variety of medical and industrial settings, including agriculture, the food industry, wound dressing, and implants, because of their hydrophilic structure. In recent years, the development of smart hydrogels that can respond to changes in the environment has been enhanced in a myriad range of applications. This study offers a review of the various ways that hydrogels have been used in two distinct fields, particularly the medical one.

    Keywords: Hydrogel, Smart hydrogel, Stimuli-responsive hydrogels, Hydrogel' s Medical application, Hydrogel' s industrial application
  • Samson Abagale *, Ayisha Iddrisu Pages 311-328
    Vitex doniana produces a commonly consumed fruit in many places where the tree grows. This wild fruit could contribute to nutrition and food security. Therefore, nutrients and phyto constituents of aqueous extract of the fruit were investigated to evaluate its benefit to consumers. Samples of the fruits were collected from Navrongo in the Upper East Region of Ghana for laboratory analyses. Calcium, potassium, phosphorus, magnesium, sodium, zinc and manganese, as well as vitamins A, C, and Beta carotene; crude fat, carbohydrates, proteins, fibre, ash, and energy contents were determined in the pulp. Oven determination of moisture content, and Atomic Absorption Spectroscopy determination of minerals were carried out. The other parameters were analysed using other appropriate standard methods. The study found that the fruit pulp contains flavonoids, phenols, alkaloids, terpenoids and saponins, as well as vitamins A, C, and β-carotene. The proximate compositions were 19.045% of moisture, 31.597% fat, 4.056% crude fiber, 0.698% crude protein, 4.234% ash, 36.610% carbohydrate, with a total energy of 448.283 kcal/100g. The pulp also had high levels of potassium (1422 mg/100g), calcium (350 mg/100g), magnesium (132 mg/100g) among others, and also trace levels of manganese (0.943 mg/100g), zinc (2.770 mg/100g). Copper was undetected. The fruit pulp of Vitex doniana has vital nutrients and vitamins that can complement other sources of nutrients, and contribute to food security and good health. It has potential for making valuable commercial juice. Comprehensive studies of wild fruits are recommended to generate policy on the fruits.
    Keywords: Vitex Doniana, Fruit Extract, Nutrients, Vitamins, Phytochemicals
  • Ifeanyi Ogbuewu *, Chinedu Nwali, Kingsley Ominyi Pages 329-336

     The level of gaseous pollutants CO, NO2, NH3, and H2S at four strategic places CAS campus (site A), PRESCO campus (site B), ISHIEKE campus (site C), and PERMSITE campus (site D) in Ebonyi State University, Abakaliki business centers were determined using a hand-held Portable gas monitor (gas man model CO1925 6H, NO2 19835H, NH3 19736H, and H2S1975 2H) for a period of two seasons (dry and rainy season). The ascending order of magnitude of the concentration of the gaseous pollutants in the dry season was NH3 ˂ NO2 ˂ CO. The same trend was also recorded in the rainy season while H2S was not detected in both seasons. The range of NH3, NO2, and CO in the dry season was 0.24±0.00 site B to 0.53±0.05 site D, 0.38±0.08 site B to 0.82±0.25 site D, and 0.98±0.28 site C to 1.52±0.51 site D respectively. The result of NH3 obtained during the rainy season ranged from 0.12±0.10 site B to 0.64±0.24 site C while the range of NO2 and CO were 0.43±0.21 site B to 0.70±0.25 site A, 0.89±0.36 site C to 1.03±0.56 site D respectively. CO recorded the highest concentration in all the sites studied followed by NO2 while NH3 had the least concentration. In this study, all the results obtained were not above World Health Organization (W.H.O) standard (NO2=20.1 ppm, NH3=67 ppm, CO = 2.68 ppm, and H2S = 0.03 ppm). Therefore, the air quality of these campuses' business centers is conducive for now.

    Keywords: Fumes, Contaminant, exhaust, gas
  • Shabnam Shamaei *, Zahra Akbari Pages 337-349
    The design of new drug combinations based on molecular docking on Xanthone derivatives as potential anti-cancer agents. In this study interaction of compounds with 1ZXM, 1BNA and 1LU51 structures was investigated by molecular docking. In Docking, thesecompounds with a 1ZXM receptor have a Docking connection energy in the range of -6.87 to -8.69 which is the best binding energy. In Docking, these compounds with the 1BNA receptor, the docking connection energy are in the range of -6.74 to -9.34, which is the best binding energy associated with the 1 ligand, and in docking with 1LU51 receptor, docking connection energy It is in the range of -4.85 to -6.99, which is the best energy for the 1composition. In the binding of these compounds to the 1ZXM protein receptor, they carry key amino acids in the active site of the hydrogen bonded receptor, and are found in binding to 1BNA and 1LU51 receptors, which are mainly bound via the key bands of adenine, thymine, cytosine, and guanine.
    Keywords: Molecular Docking, Anticancer, Xanthone derivatives
  • Simin Arabi * Pages 350-361

    The one-dimensional hollow cylindrical carbon nanotube nanostructure has been crucial in advancing nanotechnology since its discovery. Carbon nanotubes have been utilized in technical fields both in their pristine form and as nanocomposites. They have been combined with various conductive and non-conductive matrices based on specific end goals. In sensing technology, remarkable progress has been made in the development of multifunctional carbon nanotube nanocomposites. Common matrices used in this context include conjugated polymers such as poly(3,4-ethylenedioxythiophene): polystyrene sulfonic acid, polyaniline, etc., along with thermoplastics like polyamide, polyurethane, etc. Within these matrices, carbon nanotubes can establish a percolation network for electron or charge transport and can also create interfacial interactions to enhance compatibility, stability, and durability. The sensing capabilities of the resulting carbon nanotube nanocomposites are influenced by their interactions with the analyte, whether it be gases/ions, biomolecules, or motion. As a result, nanocomposites have been employed in the creation of effective gas sensors, strain sensors, and biosensors. The performance of carbon nanotube sensors has been evaluated based on factors such as sensitivity, selectivity, detection limit, reproducibility, and responses to analytes.

    Keywords: Carbon Nanotube, Nanocomposite, Sensors, Nanotechnology
  • Elham Esmaeili Lashkarian, Shahin Ahmadi *, Faranak Beigmohammadi Pages 362-392

    Nanoparticle-based magnetic solid phase microextraction (MSPME) has advanced in heavy metal ion concentration and speciation in recent years. This comprehensive review covers the latest developments in this field and their application to complex food samples. The review begins with conventional MSPE methods' challenges and constraints, then examines off-line and online MSPE formats. Later sections of the review examine solid phase extraction’s (SPE) use of magnetized inorganic nanomaterials. These include magnetic silica, alumina, titania, and layered double oxides. Magnetized carbonaceous nanomaterials, such as magnetic graphene and/or graphene oxides, carbon nanotubes, and carbon nitrides, also belong to this study. The study describes how magnetized organic polymers-non-imprinted and ion-imprinted improved SPE. Magnetized metal-organic frameworks (MOF), ionic liquids, and biosorbents are also covered briefly. Each section carefully examines nanomaterials' selectivity, sorption capacity, mechanisms of sorption, and synthesis routes. Nanomaterials are becoming key sorbents for toxic heavy metal extraction from food samples. Carbon nanomaterials (CNMs), magnetic nanoparticles (MNPs), nano-imprinted polymers (NIPs), nano-based metal-organic frameworks (N-MOFs), and silica nanoparticles (SiNPs) are leading preconcentration methods due to their high surface area, selectivity, rapid adsorption kinetics, and food contamination capture efficiency. The review emphasizes the importance of SPE and SPME, enhanced by nanomaterial sorbents and summarizes nanomaterial-infused solid phase extraction strategies and their impact on heavy metal extraction from food matrices. The review examines a variety of nanomaterials and their complex use to improve selectivity, extraction efficiency, and future research in this crucial area.

    Keywords: MSPME, SPE, SPME, Heavy metal ions, Magnetic nanomaterials, Magnetized metal organic framework, Ionic liquids, Food sample
  • Zohreh Rostami, Katayoon Ahangarbahani, Maedeh Shadpourian, Dorna Abdolkhani * Pages 393-413

    The research aimed to fabricate a coated graphite membrane electrode for the potentiometric measurement of mercury (II) using 5,12-dihydroquinoxalino(2,3-b)quinoxaline (L) as the ionophore. Density functional theory computations were employed to investigate the interaction of L with 10 different cations, revealing that L exhibited the strongest interaction with Hg (II). The optimized membrane entailed of 30% PVC, 9% L, 2% NaTPB, and 59% nitrobenzene (NB) yielded the best Nernstian response. The designed electrode revealed a broead linearity domain in the concentration range of 1×10-8-1×10-3 mol L-1 with a slope of 31.2±0.3 mV decade-1 and a limit of detection (LOD) of 7.5×10-9 mol L-1. Selectivity testing using the matched potential method showed no significant interference, affirming the sensor's selectivity. The electrode exhibited a rapid response time of 5 seconds and a lifespan of 4 months. Additionally, the potential response of the electrode remained unaffected by solution pH within the range of 3.0-8.0. The impact of organic solvents on the potential response was also evaluated, demonstrating that the sensor kept its Nernstian behavior in solutions with up to 20% non-aqueous content. In addition, the electrode was successfully utilized to determine Hg (II) in edible samples and employed as an indicator electrode in the potentiometric titration of Hg (II).

    Keywords: Ion selective electrode, Potentiometry, Mercury, PVC membrane, sensor, Quinoxaline
  • Sara Kasiri * Pages 414-423
    Upon conducting an investigation, the functionality of the smallest fullerene (C20) as a nano-carrier for the dacarbazine anticancer drug was thoroughly examined using density functional theory simulations. The adsorption energies obtained from the simulations indicate that the interaction of dacarbazine with C20 is indeed feasible under experimental conditions. Furthermore, the Natural Bond Orbital (NBO) analysis revealed that no chemical bond is formed between dacarbazine and the nanostructure, indicating that the interaction is purely a result of physisorption. Additionally, the results from the frontier molecular orbital analysis demonstrated a significant decrease in the bandgap of the fullerene by 44.469% to 4.967 eV. This reduction in bandgap suggests that C20 has the potential to serve as an ideal nanocarrier for the delivery of dacarbazine. Moreover, the values obtained for the dipole moment and chemical hardness further support the suitability of C20 as a nano-carrier for the delivery of dacarbazine. In conclusion, the findings from the density functional theory simulations provide compelling evidence for the potential use of C20 as an effective nano-carrier for the delivery of the dacarbazine anticancer drug. These results pave the way for further exploration and development of C20-based nanomaterials for drug delivery applications.
    Keywords: Dacarbazine, density functional theory, Adsorption, Nanocarrier, Drug Delivery
  • Pedram Niknam Rad, Fatemeh Ashtari Mahini * Pages 424-442
    The study focused on exploring the potential of pristine boron nitride nanocluster (B12N12) as an effective adsorbent and sensing material for the removal and detection of Nimorazole (NM). Through density functional theory simulations, the research revealed promising findings indicating that the interaction between NM and B12N12 is not only experimentally feasible but also exothermic and spontaneous. Additionally, the influence of solvent, particularly water, was investigated, with results demonstrating that the presence of water does not significantly impact these interactions. Furthermore, the impact of temperature on the thermodynamic parameters was considered, with results indicating that the adsorption process is more favorable at lower temperatures. The study also utilized frontier molecular orbital calculations, which revealed a substantial change in the bandgap of B12N12 during the adsorption process of NM. Specifically, the bandgap was found to increase by 70.795%, from 6.716 (eV) to 11.470 (eV), indicating significant alterations in the electronic properties of B12N12 upon interaction with NM. Moreover, the investigation included Quantum Theory of Atoms in Molecules (QTAIM) and Natural Bond Orbital (NBO) studies, which provided insights into the nature of these interactions, indicating a physisorption nature. Overall, the theoretical findings strongly suggest that B12N12 has the potential to serve as an excellent adsorbent and sensor for the removal and detection of NM. This research contributes valuable knowledge to the field of nanomaterials and offers a promising direction for the development of effective strategies for addressing the challenges associated with NM removal and detection.
    Keywords: nimorazole, density functional theory, Adsorption, sensor, Removal
  • Ali Azimi, Marjan Jebeli Javan *, Shahin Ahmadi, Morteza Rouhani, Zohreh Mirjafary Pages 443-456
    A computational investigation of the ozonolysis of terpinolene has been fulfilled by using density functional (DFT) method. To specify primary intermediates’ formation from the ozonolysis of terpinolene, quantum chemical calculations were done. Using B3LYP method with 6-311++G(d,p) basis set, the structures were optimized for all suggested reaction mechanisms. The primary reaction steps of terpinolene ozonolysis were studied focusing on the primary ozonide formation and its fragmentation into Criegee intermediates and carbonyl compounds. Two distinct mechanistic pathways were delved into for the ozonolysis of terpinolene that results in ketone compounds. The activation energy formation of the primary ozonide intermediate in pathways 1 and 2 are 37.88 & 46.29 kcal mol-1, respectively. The results would increase the conception of the reaction mechanism of alkene ozonolysis and supply a vision into the realization the mechanism of transformation of this pollutant into non-toxic structures.
    Keywords: Ozonolysis mechanism, Terpinolene, Quantum chemical calculations, DFT