Original Research Article
Omid Ghasemi; Naser Mehrdadi; Majid Baghdadi; Behnoush Aminzadeh
Abstract
Oil spills are the most important environmental impact in oceans and seas. In this article, Oil absorption, which was explored from Sardar-e-Jangal oilfield in Caspian Sea, by exfoliated graphite (EG), was investigated. Graphite was exfoliated through the reaction of graphite-CrO3 intercalation compounds ...
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Oil spills are the most important environmental impact in oceans and seas. In this article, Oil absorption, which was explored from Sardar-e-Jangal oilfield in Caspian Sea, by exfoliated graphite (EG), was investigated. Graphite was exfoliated through the reaction of graphite-CrO3 intercalation compounds with hydrogen peroxide. The obtained absorbent was characterized by Brunauer-Emmett-Teller (BET), Fourier transform infrared spectrometer (FT-IR), X-ray Diffraction (XRD), RAMAN spectroscopy, scanning electron microscopy (SEM), and Energy-dispersive X-ray spectroscopy (EDS). Absorption capacity was investigated by response surface methodology (RSM) using design expert data analysis. EG absorbed oil sample from aqueous solution to a great extent due to increasing total pore volume in its structure in comparison with simple graphite. RSM model fitting and its validation was discussed. Identified parameters (weight of absorbent and oil) were investigated by RSM using Perturbation diagram, contour and 3D surface response plots and the maximum absorption ratio was 27.6 gr oil/gr absorbent. The finding presented herein indicated that EG was successfully used in oil removal from seawater due to synthetized easily, low cost and high sorption performance.
Original Research Article
Mahmoud Mirzaei; Oguz Gulseren; Elham Jafari; Mehdi Aramideh
Abstract
Density functional theory (DFT) calculations have been performed to study properties of chitosan (Chit) as a possible vehicle for carrying metformin (Met) drug. To this aim, the singular molecules of Met and Chit have been first optimized and sixteen possible bimolecular complexes have been subsequently ...
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Density functional theory (DFT) calculations have been performed to study properties of chitosan (Chit) as a possible vehicle for carrying metformin (Met) drug. To this aim, the singular molecules of Met and Chit have been first optimized and sixteen possible bimolecular complexes have been subsequently constructed and optimized to obtaine the stabilized interacting structures. Two bimolecular complex have been seen as the most powerful interacting systems among all complexes. N5 and N8 atoms of Met are very much important atoms for interacting with Chit counterpart. Molecular parameters such as molecular orbital energies and dipole moments approved the effects of interations on both Chit and Met counterparts. Atomic scale quadrupole coupling constants demonstrated the effects of interactions on the electronic atomic sites. As a final remark, although the Chit could be used as a vehicle for Met; but further investigations are still required to see what’s happening inside the molecular systems.
Original Research Article
Masomeh Hoseini Rad; Mohammad Ali Ghasemzadeh; Mahboubeh Sadat Sharif
Abstract
In this research, a series of spiro compounds was efficiently synthesized via one-pot multi component reactions of isatins, aryl amines, dimethyl acetylenedicarboxylate and hydrazine in the presence of Zn(BDC) MOF as catalyst. The key superiority of this process is high yields, easy work-up, short reaction ...
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In this research, a series of spiro compounds was efficiently synthesized via one-pot multi component reactions of isatins, aryl amines, dimethyl acetylenedicarboxylate and hydrazine in the presence of Zn(BDC) MOF as catalyst. The key superiority of this process is high yields, easy work-up, short reaction times, and purification of the products by the non-chromatographic system. The study of the reusability of the catalyst showed that the Zn(BDC) can be readily recovered and reused six times with a slight decrease in its activity. Furthermore, the catalyst was characterized by SEM, EDX, FT-IR and XRD analysis.
![Multi-component synthesis of spiro[indoline-3,4'-pyrrolo[3,4-c]pyrazoles] using Zn(BDC) metal-organic frameworks as a green and efficient catalyst](data/ecc/coversheet/51566674606.png)
Original Research Article
Amir Hossein Rasouli Amirabadi; Mahmoud Mirzaei
Abstract
Photosensitization properties of coronene-purine (Cor-P) hybrids for photodynamic therapy (PDT) have been investigated in this work. Eight hybrid Cor-P models have been designed by the additional of adenine (A) and guanine (G) nucleobase to Cor species. The evaluated absorption and emission energies ...
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Photosensitization properties of coronene-purine (Cor-P) hybrids for photodynamic therapy (PDT) have been investigated in this work. Eight hybrid Cor-P models have been designed by the additional of adenine (A) and guanine (G) nucleobase to Cor species. The evaluated absorption and emission energies indicated that the singular models are not good at all for PDT process whereas their hybrid models are very much useful for the purpose. Although the Cor-A models are very much better for visible region, but the Cor-G models could be also used in the near-infrared region. The main point of these materials is to generate singlet molecular oxygen, in which all investigated Cor-P hybrids could supply the required energy for triplet to singlet conversion of molecular oxygen. This work has been done based on the advantage of quantum computation for solving the problems in living systems.
Original Research Article
Behnam Farhang Rik; Roya Ranjineh khojasteh; Roya Ahmadi; Maryam Karegar Razi
Abstract
The study examined surface adsorption of fullerene C60 with anticancer drug procarbazine in gas and solvent (water) phases using the DFT method. In doing so, the structure of the procarbazine, fullerene and their derivatives were first geometrically optimized in three different configurations with a ...
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The study examined surface adsorption of fullerene C60 with anticancer drug procarbazine in gas and solvent (water) phases using the DFT method. In doing so, the structure of the procarbazine, fullerene and their derivatives were first geometrically optimized in three different configurations with a base set of 6-31 g * and B3LYP hybrid functions. Then, IR calculations, frontier molecular orbital, and molecular-based orbital analysis studies were performed on them. Additionally, thermodynamic parameters calculated including Gibbs free energy variation (ΔGad), erythrocyte formation (ΔHad) and thermodynamic properties (K) indicated that the reaction of procarbazine with fullerene C60 is thermal, spontaneous, one-way and non-equilibrium. The effect of temperature on this substituent reaction was also examined and the results proved that at the temperature 314.15 K, the formation process would be best. The results of the computations showed that the results of the analysis of molecular orbitals indicate that the reactivity, electrophilicity, and conductivity of procarbazine are reduced after the substituent reaction. Computational examination of surface adsorption of procarbazine and fullerene C60 nanostructures anticancer drugs using density functional theory (DFT) method.
Original Research Article
Behrad Pourmohammadi; Mohammad Ali Jalilvand
Abstract
Tramadol is an opioid analgesic with the potential for addiction to other opioids, and one of the abused drugs in different countries including Iran. The present study was conducted to determine the prevalence and factors relating to tramadol abuse among higher education students in the city of Damghan ...
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Tramadol is an opioid analgesic with the potential for addiction to other opioids, and one of the abused drugs in different countries including Iran. The present study was conducted to determine the prevalence and factors relating to tramadol abuse among higher education students in the city of Damghan in 2016. The present descriptive-analytical study enrolled 730 students from seven higher education centers in Damghan. The samples were selected by simple random sampling, and researcher-made questionnaires were issued to them, and collected immediately after completion. Data extracted were analyzed in STAT-13 using Likelihood Ratio Chi-Square and 2 independent sample T-test at P
Original Research Article
Sayyed Mostafa Habibi-Khorassani; Maryam Dehdab; Mahdieh Darijani
Abstract
Molecular dynamics (MD) simulation and Density functional theory (DFT) methods were applied to the two thiocarbohydrazides derivatives (T1 and T2) as corrosion inhibitors for carbon steel in aqueous phase. Experimental results have shown that the corrosion rate follows the below order: T1>T2. Quantum ...
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Molecular dynamics (MD) simulation and Density functional theory (DFT) methods were applied to the two thiocarbohydrazides derivatives (T1 and T2) as corrosion inhibitors for carbon steel in aqueous phase. Experimental results have shown that the corrosion rate follows the below order: T1>T2. Quantum chemical parameters such as hardness (η), electrophilicity (ω),polarizability (α), dipole moment (μ ) ,EHOMO (the energy of the highest occupied molecular orbital), ELUMO (the energy of the lowest unoccupied molecular orbital), Electronegativity (χ), the total amount of electronic charge transferred (ΔN), Lipophilicity, total negative charges on the whole of the molecule (TNC), molecular volume (MV), surface area and Fukui index were calculated. The results of quantum chemical confirm that T2 is a better inhibitor than T1. MD simulation results showed that T2 inhibitor has the higher negative interaction energy as compared to the T1 inhibitor.Results of DFT and MD calculations confirm that T2 has more inhibition efficiency than T1, which is in good agreement with the experimentally inhibition efficiency of the reported data.
Original Research Article
Ayub Parchebaf Jadid; Gasem Nojameh
Abstract
In the presented study, a new and efficient sorbent for the removal of Everzol Red 3BS dye from aqueous solutions was prepared by immobilization of 2,4-dinitrophenyl hydrazine (DNPH) on γ-alumina (γ-Al2O3) nanoparticles coated with sodium dodecyl sulfate (DNPH-γ-alumina). ...
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In the presented study, a new and efficient sorbent for the removal of Everzol Red 3BS dye from aqueous solutions was prepared by immobilization of 2,4-dinitrophenyl hydrazine (DNPH) on γ-alumina (γ-Al2O3) nanoparticles coated with sodium dodecyl sulfate (DNPH-γ-alumina). The structure and morphology of the produced sorbents were characterized by Fourier Transform Infrared (FT-IR) and Scanning electron microscopy (SEM). Batch studies were performed to study the effect of various experimental parameters such as contact time, initial dye concentration, adsorbent dose and solution pH on the adsorption process. The experimental data were analyzed using the Langmuir and Freundlich isotherm models. The isotherm studies showed that the adsorption experimental data were fitted by Langmuir isotherm model. The maximum monolayer adsorption capacity (qmax) obtained from the Langmuir model was 10.21 and 86.96 mg/g for Everzol Red 3BS dye on nano-γ-alumina and DNPH modified γ-alumina nanoparticles (DNPH-γ-alumina), respectively. Meanwhile, thermodynamic parameters such as Gibbs free energy (∆G°), enthalpy (∆H°) and entropy (∆S°) were evaluated. We found out that ∆G°, ∆H°, and ∆S° for nano-γ-alumina and DNPH modified γ-alumina nanoparticles (DNPH-γ-alumina) are -11.07 and -4.84 kJ/mol, 1.40and 3.55 kJ/mol, and 0.037 and 0.025 kJ/molK, respectively. The negative values of Gibbs free energy change (∆G°) show that the adsorption was feasible as the spontaneous and positive values of enthalpy change (∆H°) confirm the endothermic adsorption. The obtained results indicate that γ-alumina (γ-Al2O3) nanoparticles modified with 2, 4-dinitrophenyl hydrazine (DNPH- γ-alumina) can be used as an efficient adsorbent material for the adsorption of anionic dyes from aqueous solutions.
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