@article { author = {Chegeni, Mahdieh and Etemadpour, Sorour and Fekri, Mohammad Hosein}, title = {The Perlite-calcium Alginate-activated Carbon Composite as an Efficient Adsorbent for the Removal of Dyes from Aqueous Solutions}, journal = {Physical Chemistry Research}, volume = {9}, number = {1}, pages = {1-16}, year = {2021}, publisher = {Iranian Chemical Society}, issn = {2322-5521}, eissn = {2345-2625}, doi = {10.22036/pcr.2020.232973.1779}, abstract = {To remove dyes from wastewater, the perlite-calcium alginate–activated carbon (PCA) composite was prepared by a simple method. This composite was characterized by FTIR, XRD, SEM, and BET techniques. A high capacity of PCA was observed for the adsorption of some dyes such as methylene blue (MB) and methyl orange (MO) from aqueous solutions (1111 and 909 mg g-1). The best results were achieved at pHs (3 and 8), dyes initial doses (8 and 10 ppm), adsorbent dose (0.008 and 0.01), time (60 min) and temperature (15-20 ⁰C) for MO and MB. The adsorption of MB and MO on the as-prepared PCA was matched by pseudo-second order model and corresponded to the Langmuir isotherm. Under optimum adsorption conditions, the yield of adsorption was obtained for MB and MO. Results indicated that PCA can be a good candidate for adsorption of dyes. The proposed green chemistry-based preparation method is simple, economical, and more reusable compared to the individual application of primary materials.}, keywords = {alginate,Perlite,Activated carbon,Methylene blue,Methyl Orange}, url = {https://www.physchemres.org/article_114186.html}, eprint = {https://www.physchemres.org/article_114186_f459ff79baeff5351dbcf4d26ff1df34.pdf} } @article { author = {Adel Niaei, Hadi and Rostamizadeh, Mohammad and Maasumi, Farid and Darabi, Jaber}, title = {Kinetic, Isotherm, and Thermodynamic Studies of Methylene Blue Adsorption over Metal-doped Zeolite Nano-adsorbent}, journal = {Physical Chemistry Research}, volume = {9}, number = {1}, pages = {17-30}, year = {2021}, publisher = {Iranian Chemical Society}, issn = {2322-5521}, eissn = {2345-2625}, doi = {10.22036/pcr.2020.233844.1781}, abstract = {In this work, the adsorption of cationic dye by the modified high silica zeolite nano-adsorbent was investigated. The support was prepared hydrothermally and doped by the iron. The morphology, structure, and textural properties of the nano-adsorbents were characterized using XRD, FT-IR, N2 adsorption-desorption, and FE-SEM. The results showed that the nano-adsorbent had a high specific surface area, crystallinity, and pore volume. The maximum adsorption (6.09 mg g-1) was at the pH level of 9.0, 10 mg L-1 of dye concentration, T=25 °C, and 1.0 gL-1 of nano-adsorbent dosage. The kinetic of Methylene blue (MB) adsorption was pseudo-second-order with the high correlation factor (R2=0.99). The MB adsorption was in line with the Langmuir model, as an exothermic and spontaneous process. The results confirmed that the metal-doped high silica ZSM-5 zeolite was an efficient nano-adsorbent for the cationic dye adsorption through wastewater treatment.}, keywords = {Adsorption,Kinetic,Isotherm,Metal doped,Nano-adsorbent}, url = {https://www.physchemres.org/article_114641.html}, eprint = {https://www.physchemres.org/article_114641_3c7018ae964fb94e546776517b9894a4.pdf} } @article { author = {Mashmoul Moghadam, Seyed Mojtaba and Shokooh Saljooghi, Amir and Izadyar, Mohammad}, title = {Complexation of Modified Deferasirox with Iron Cation in Three-multiplicities: A Theoretical Study on the [SPION-APTMS-DFX-Fe] Nanostructure}, journal = {Physical Chemistry Research}, volume = {9}, number = {1}, pages = {31-42}, year = {2021}, publisher = {Iranian Chemical Society}, issn = {2322-5521}, eissn = {2345-2625}, doi = {10.22036/pcr.2020.228364.1765}, abstract = {Iron is one of the most important elements in biological systems and related processes to the oxygen transfer. Although the inadequate level of iron leads to physical disability, a high level of iron also plays a role in several diseases, including heart disease, diabetes, and cancer. Iron chelators are species that facilitate iron removal. Experimental results have shown that iron chelators have strong antiplatelet properties against many cancers. In this study, for the first time, Deferasirox is conjugated to the superparamagnetic iron oxide nanoparticles (SPIONs) with the aid of APTMS linker, yielding iron-ligand complex (ligand= SPION-APTMS-DFX). The terminal methyl groups are considered as the substitutes for nanoparticles. Theoretical calculations were performed at M062X/6-311G(d,p) level to obtain the optimized structures of the iron complex in quintet, triplet, and singlet multiplicities. Natural bond orbital and quantum theory of atoms in molecules analyses were carried out to understand the nature of the complex bond character and electronic transitions in the complexes. The obtained results confirm a high affinity of Deferasirox to iron and show that the bond of metal ion and donor atoms of the ligand is covalent.}, keywords = {Chelation Therapy,DFX,SPION,Iron-ligand}, url = {https://www.physchemres.org/article_115267.html}, eprint = {https://www.physchemres.org/article_115267_b597437d14d4859e4df89c54621e84be.pdf} } @article { author = {Bazhdan, Eshaq and Tamjidi, Sajad and Rouhi, Parham and Esmaeili, Hossein}, title = {Synthesis of KOH@CaO Catalyst by Sol-gel Method for Highly Efficient Biodiesel Production from Olive Oil}, journal = {Physical Chemistry Research}, volume = {9}, number = {1}, pages = {43-55}, year = {2021}, publisher = {Iranian Chemical Society}, issn = {2322-5521}, eissn = {2345-2625}, doi = {10.22036/pcr.2020.243603.1807}, abstract = {In this research, biodiesel was produced from olive oil in the presence of KOH-impregnated CaO catalyst (CaO@KOH). To this end, CaO catalyst was produced using the sol-gel method. The percent composition of fatty acids (FAs) in olive oil was measured using gas chromatography (GC) analysis. Also, SEM and BET analyses were performed to evaluate the surface properties of the catalyst. The results indicated that the biodiesel conversion yield of 99±0.2% was obtained under the optimal conditions, i.e. an oil/methanol ratio of 1:15, a catalyst dosage of 1.5 wt.%, a reaction temperature of 65℃, and a reaction time of 4 h, which was the highest biodiesel yield ever achieved from olive oil. The reusability of the catalyst was further investigated through 8 successive cycles of biodiesel generation, and the results indicated that the reduction of biodiesel conversion yield was less than 2% after 4 cycles of reusing the catalyst, confirming the high potential of the aforementioned catalyst. Also, the production cost of the KOH/CaO catalyst was calculated to be 108.45 USD/Kg, which had a reasonable cost. Moreover, the physical properties of the produced biodiesel were within the standard range.}, keywords = {Biodiesel,Olive oil,Calcium oxide catalyst,Potassium hydroxide,Transesterification process}, url = {https://www.physchemres.org/article_118603.html}, eprint = {https://www.physchemres.org/article_118603_f43137a86aefe775217f83728267fcb0.pdf} } @article { author = {Heidarian, Maryam and Khazaei, Ardeshir and Saien, Javad}, title = {Grafting Drugs to Functionalized Single-wall Carbon Nanotubes as a Potential Method for Drug Delivery}, journal = {Physical Chemistry Research}, volume = {9}, number = {1}, pages = {57-68}, year = {2021}, publisher = {Iranian Chemical Society}, issn = {2322-5521}, eissn = {2345-2625}, doi = {10.22036/pcr.2020.232018.1775}, abstract = {The mesalazine and fluvoxamine drugs were grafted to single-walled carbon nanotubes (SWCNTs) for the aim of precise drug delivery. First, carboxylic groups in SWCNT were converted to corresponding acyl chlorides. Next, to attain the formation of amide bonds, acyl chloride-SWCNTs were mixed with chemotherapeutic agents, having NH2 and NH functional groups. Then, the covalently grafted drugs to SWCNT were characterized by UV- visible, IR spectroscopy, and transmission electron microscopy (TEM) methods. Finally, the prepared organic compounds were used for releasing drugs at pH: 1.3, which is corresponding to clinical aspects of the human body, and were examined for the potential of drug delivery in patients. Accordingly, the in-vitro kinetic as well as the mechanism of the released drugs were investigated.}, keywords = {Single wall carbon nanotube,Kinetic,Drug release,SWCNT-drug grafting}, url = {https://www.physchemres.org/article_118873.html}, eprint = {https://www.physchemres.org/article_118873_dc94fd8eba9ae0b204da50ee2f55de69.pdf} } @article { author = {Darijani, Mahdieh and Shahraki, Mehdi and Habibi-Khorassani, Sayyed Mostafa}, title = {Interconversions among the E⇆Z-Carotene Isomers: Theoretical Study}, journal = {Physical Chemistry Research}, volume = {9}, number = {1}, pages = {69-83}, year = {2021}, publisher = {Iranian Chemical Society}, issn = {2322-5521}, eissn = {2345-2625}, doi = {10.22036/pcr.2020.242676.1801}, abstract = {< p>The Minnesota functionalM062xwith 6-31+G(d, P) basis set has been employed to study interconversions among all-E-, 9Z-, 13Z- and 15Z-β-carotene isomers. Calculations provided essential data concerning the thermodynamic stabilities, the rate constants, activation energies, and HOMO and LUMO of all E⇆Z interconversions of β-carotene. The rate constants for the E⇆Z interconversions have been obtained with the transition-state theory based on the potential energy surface. In terms of energy, all-E-isomer was more stable than the Z-isomers, and the formation of the 9Z-isomer was the slowest interconversion, and raising the temperature increased the rate of interconversions. The tunnelling effect was negligible, and it was not taken into account in determining the rate constant of the E⇆Z interconversions.}, keywords = {β-carotene,Isomerism,Kinetics,Minnesota functionals,Tunneling effect}, url = {https://www.physchemres.org/article_119257.html}, eprint = {https://www.physchemres.org/article_119257_9a518b41b84ae95e1ad3995685d3ecde.pdf} } @article { author = {EL Ouafy, Hayat and EL Ouafy, Tarik and Oubenali, Mustapha and Mbarki, Mohamedi and Echajia, Malika}, title = {Electrochemical Evaluation of the Catalytic Effect of Natural Phosphate on the Oxidation of Aascorbic Acid: Analytical Application in Human Blood}, journal = {Physical Chemistry Research}, volume = {9}, number = {1}, pages = {85-98}, year = {2021}, publisher = {Iranian Chemical Society}, issn = {2322-5521}, eissn = {2345-2625}, doi = {10.22036/pcr.2020.245564.1820}, abstract = {This work describes the electroanalytical activity of the natural phosphate modified carbon paste electrode (CPE-NP) for ascorbic acid (AA) oxidation, where its electrochemical response is compared to the carbon paste electrode (CPE). The voltammetric behavior of AA was studied when an anodic peak has appeared at 0.35 V (vs. Ag/AgCl/3 M KCl) in the Britton Robinson buffer solution (pH 6.0). This peak was obtained from the irreversible oxidation of AA at CPE-NP. The electro-catalytic influence was studied by cyclic voltammetry (CV) and differential pulse voltammetry (DPV). To give electroanalytical detection to oxidizing the AA on the CPE-NP, the differential pulse voltammograms have been used in the potential range from -0.5 V to 1.5 V vs. Ag/AgCl/(sat. KCl). Besides, CPE-NP can be employed successfully to ameliorate the detection of AA at very feeble concentration with good sensitivity. The calibration range has been from 1.0 × 10-6 to 1.0 ×10-3 mol L-1. The calculated limit of detection (LD) is 1.44 × 10-9 mol L-1 when the relative standard deviation (RSD) at 1.0× 10-5 mol L1 AA concentration was 3.29% for nine repetitions. Afterward, the studied method has been applied to detect AA in human blood with satisfactory results.}, keywords = {Ascorbic acid,Nnatural phosphate,Human blood,Electrocatalysis}, url = {https://www.physchemres.org/article_119471.html}, eprint = {https://www.physchemres.org/article_119471_43ab96661ed074dcc7e4e9cda54d8e31.pdf} } @article { author = {Madadi Mahani, Nosrat}, title = {Studies on the Interaction between Derivatives of 9-Aacridinyl Amino Acid as Anticancer Drugs and Functionalized Carbon Nanotubes: ONIOM2-PCM Approach}, journal = {Physical Chemistry Research}, volume = {9}, number = {1}, pages = {99-106}, year = {2021}, publisher = {Iranian Chemical Society}, issn = {2322-5521}, eissn = {2345-2625}, doi = {10.22036/pcr.2020.244303.1815}, abstract = {Recently, the derivatives of 9-acridinyl amino acid have been synthesized and introduced as the anticancer and antiproliferative agents. In this regard, the functionalized single-wall carbon nanotubes (f-SWCNTs) have been employed as a drug delivery system in the nanomedicine applications. The role of the functionalized armchair (5, 5) SWCNT in drug delivery of 9-acridinyl amino acid derivatives as anticancer agents was studied by combining quantum mechanics and molecular mechanics methods. Therefore, the present study was conducted to investigate and measure the binding properties of 9-acridinyl amino acid derivatives as the anticancer agents with pristine (5, 5) single-walled carbon nanotube (SWCNT) and functionalized SWCNT (COOH-SWCNT) by the ONIOM2 (B3LYP/6-311G: UFF) and ONIOM2-PCM methods. The structural and electronic properties, binding energy, highest occupied molecular orbital and lowest unoccupied molecular orbital of the most stable configuration were also analyzed. Our results displayed that the interaction of the nanotubes with the derivatives of 9-acridinyl amino acid was relatively weak likewise the interaction and adsorption of the anticancer agents with SWCNT can be physical. The interaction of the anticancer agents on the f-SWCNT was more intense to the pristine SWCNT. In the aqueous solution, the solubility of the f-SWCNT as the carrier was increased.}, keywords = {Drug Delivery,Anticancer,9-Acridinyl amino acid derivatives,Functionalized single-walled carbon nanotube,Two-layer integrated orbital molecular mechanics-polarizable continuum model}, url = {https://www.physchemres.org/article_119556.html}, eprint = {https://www.physchemres.org/article_119556_76db9969bc9c443b4e867a551bddbf1c.pdf} } @article { author = {Tayebi, Neda and Shojaie, Fahimeh}, title = {Detection of Cyanogen Halides by B36 Nanocluster: DFT Study}, journal = {Physical Chemistry Research}, volume = {9}, number = {1}, pages = {107-121}, year = {2021}, publisher = {Iranian Chemical Society}, issn = {2322-5521}, eissn = {2345-2625}, doi = {10.22036/pcr.2020.246898.1827}, abstract = {The adsorption of cyanogen halide gases (CNX) onto the surface of B36 nanocluster was investigated using density functional theory (DFT). The results show the N-head of CNX molecules interact strongly with the B36 nanocluster and adsorption sites on the edge of B36 nanocluster are more reactive than other sites. The nature of the interaction and binding properties of CNX and B36 nanocluster are calculated by molecular orbitals (HOMO and LUMO), topological analysis, global reactivity parameters, density of states, analysis of bond length and bond order. The calculations showed that the electrical conductivity of B36 nanocluster significantly increases in the presence of CNX molecules. These results suggest that the B36 nanocluster may be used in designing CNX sensors.}, keywords = {B36 nanocluster,Cyanogen halide,Sensor,Topological Analysis,Density functional theory}, url = {https://www.physchemres.org/article_119671.html}, eprint = {https://www.physchemres.org/article_119671_4d43b1307633597be21b6f0abce207bf.pdf} } @article { author = {Jamalinezhad, Abolfazl and Mohseni-Shahri, Fatemeh and Moeinpour, Farid}, title = {Synthesis, Characterization and Spectroscopic Studies on the Interaction Between 𝞫-Casein and Co)II( Schiff Base Complex}, journal = {Physical Chemistry Research}, volume = {9}, number = {1}, pages = {123-135}, year = {2021}, publisher = {Iranian Chemical Society}, issn = {2322-5521}, eissn = {2345-2625}, doi = {10.22036/pcr.2020.245548.1819}, abstract = {In this study, the Co (II) complex of a Schiff base was synthesized and characterized. The in vitro binding behavior of this complex with β-Casein (β-CN) was investigated by using biophysical techniques. For evaluation the thermodynamics parameters of interactions between Schiff base complex and β-CN,the fluorescence data at different temperatures were done. The results showed that complex demonstrated a considrable binding affinity to β-CN and the process is enthalpy driven. The β-CN conformation was also changed through inducing a more unfolded structure. Fluorescence resonance energy transfer was used in order to estimating the distance between donor (β-CN) and acceptor (complex). As well as ligand and its complex were involved with different bacteria (Escherichia coli, Bacillus subbtilis, staphylococcus aureus) for the purpose of check the inhibitory action of compounds. The results displayed that the metal complex has further antimicrobial activities than ligand. All these experimental results propose that β-CN might act as carrier protein for Co(II) complex to deliver it to the target molecules.}, keywords = {β-Casein binding,Schiff base complex,Fluorescence quenching,thermodynamic parameters,Secondary structure}, url = {https://www.physchemres.org/article_120070.html}, eprint = {https://www.physchemres.org/article_120070_1133ea499dd11f9fcd3695b5f34dc558.pdf} } @article { author = {Bello, Abdu and Yacob, Abdul Rahim}, title = {Kinetics of Corn Oil Methanolysis Reaction over Na-Modified Mesoporous Gamma Alumina Catalyst}, journal = {Physical Chemistry Research}, volume = {9}, number = {1}, pages = {137-149}, year = {2021}, publisher = {Iranian Chemical Society}, issn = {2322-5521}, eissn = {2345-2625}, doi = {10.22036/pcr.2020.243966.1812}, abstract = {Understanding chemical kinetics is fundamental in substantiating the mechanisms of chemical processes, since each catalyst has its unique properties it is essential for kinetic study with introduction of a new catalyst. Mesoporous gamma alumina was doped with various amounts of NaOH, and applied in the methanolysis of corn oil to investigate its kinetic parameters. The catalysts characterization were perfomed through FTIR, N2-sorption, Basic Back Titration, and FESEM analyses. The number of basic sites increased with with amount of NaOH doping. The FESEM image demonstrates the incorporation of Na into the alumina. From the kinetics study, high k value of 0.01561 min-1 was obtained, which was connected to the presence of high level of unsaturated FFA in corn oil. The Ea and A values were 67.7 kJ mol-1 and 8.6 x 108 min-1, respectively. The Ea value indicated that the methanolysis of corn oil was chemically controlled. While higher value of A implied higher probability of successful collisions, justifying the high biodiesel yield. The positive enthalpy implies the methanolysis reaction is endothermic. While negative entropy value proposed an associative mechanism, implying a reversible reaction. Whereas positive Gibb’s free energy suggests non-spontaneous reaction, hence external energy is required for reaction to progress.}, keywords = {chemical kinetics,Thermodynamics,Na/γ-alumina catalyst,Pre-exponential factor}, url = {https://www.physchemres.org/article_120269.html}, eprint = {https://www.physchemres.org/article_120269_285e877e5ebd1a131b951f6880abc6f9.pdf} } @article { author = {Fekri, Mohammad Hossein and Bazvand, Rahim and Solymani, Mousa and Razavi Mehr, Maryam}, title = {Adsorption Behavior, Electronical and Thermodynamic Properties of Ornidazole Drug on C60 Fullerene Doped with Si, B and Al: A Quantum Mechanical Simulation}, journal = {Physical Chemistry Research}, volume = {9}, number = {1}, pages = {151-164}, year = {2021}, publisher = {Iranian Chemical Society}, issn = {2322-5521}, eissn = {2345-2625}, doi = {10.22036/pcr.2020.244279.1814}, abstract = {In this research, we investigated the interaction behavior of ornidazole drug on the surface of pristine as well as doped C60 fullerene with Si, B and Al using density functional theory (DFT) at B3LYP/6-31G* level in gas phase and water. To study ornidazole adsorption properties on the C60, we replaced a carbon atom with B, Si and Al atoms. After optimization of the structures, various parameters such as HOMO and LUMO energies, gap energy, adsorption energy, chemical hardness, chemical potential, dipole moment, electrophilicity index and thermodynamics data were calculated. In contrast to the pristine C60, the binding energy of ornidazole to the doped fullerenes is much more negative and the HOMO–LUMO gaps are significantly enlarged. Our results show that doping may improve C60 drug delivery properties.}, keywords = {Ornidazole,Density functional theory (DFT),fullerene C60,Chemical potential,Doping}, url = {https://www.physchemres.org/article_120608.html}, eprint = {https://www.physchemres.org/article_120608_e2083b959d31052fd71e9f026be2e806.pdf} }