نشریه پژوهش های شیمی
سال پنجم شماره 2 (پیاپی 9، پاییز و زمستان 1401)

Due to the chemical and biological threats caused by terrorist attacks, the need to develop creative and practical materials to design new materials with high capability and efficiency in absorbing and destroying chemical agents of phosphorus and sulfur in place seems necessary to threaten the health of military personnel and prevent civilians from these factors. In this paper, PAN/[POMo] composite nanofibers were prepared using electrospinning process in environmental conditions after optimizing various parameters and affecting nanofibers with an average diameter of about 150 nm. The nanofibers are capable of degrading 2-chloroethyl ethyl sulfide and diethyl cyanophosphonate at room temperature so that 2-chloroethyl ethyl sulfide in the presence of these nanofibers and hydrogen peroxide after about 2 min with 100% efficiency and selectivity to 2-chloroethyl ethyl sulfoxide. Diethyl cyanophosphate as a neurotransmitter in the presence of these nanofibers was decomposed into non-toxic compounds after about 7 minutes with an efficiency of about 98%. PAN/[POMo] nanofibers showed the ability to be reused in eight successive reaction steps in the degradation of chemical agents without any reduction in efficiency.

In this investigation, density functional theory calculations were used to compare the CO substitutions reaction of the Cp (Cp=C5H5) and indenyl(Indenyl=C7H9) ligands in the complexes (ƞ5-C5H5) Fe (CO)2(ƞ1-C5H5) (I), (ƞ5-C5H5) Fe (CO)2(ƞ1-indenyl) (II), (ƞ5-indenyl) Fe (CO)2(ƞ3-indenyl) (III). The reaction dissociation of carbonyl ligands leads to the formation of sandwich complexes Fe(η5-C5H5)2, Fe (η5-C5H5) (η5-indenyl) and Fe (η5-indenyl)2. The activation energy barrier of CO substitutions reaction was calculated for complexes I, II and III. Our calculations show that he activation energy barrier in the first and second CO substitution reactions in complexes II and III is higher than in complex I which indicate that the pair of π - bonded electron in the ƞ3-indenyl ligand has less Nucleophilic properties than the ƞ3- cyclopentadienyl ligand. In addition, calculations show that the monocarbonyl complexes are stable in the exo form and the CO substitution by endo ƞ3-indenyl form never happens.

In this study, two zirconium-based metal-organic frameworks (MOF) named UiO-66 and UiO-66(NH2) were synthesized and characterized through Fourier transform infrared (FT-IR), powder X-ray diffraction (PXRD) and N2 sorption/desorption (BET) analysis. Beside these MOFs, dimethyl 4-nitrophenylphosphate (DMNP) as a nerve agent simulant was synthesized and characterized via ultraviolet-visible (UV-Vis) spectroscopy and nuclear magnetic resonance (NMR). Due to its properties and structure similarity to phosphorus nerve agents, DMNP was selected as a less toxic alternative model, to investigation the ability of prepared MOFs for nerve agent removal. UV-Vis spectroscopy was used to monitor the DMNP concentration during the removal process. The results showed that UiO-66 and UiO-66(NH2) display high ability in catalytically hydrolysis of DMNP in the aqueous solution and neutral buffer. The removal percentage (R%) of DMNP from the organic medium was also studied and the results showed that the removal R% of 50 mL of DMNP (50 ppm) were about 76.5 and 66.8% for UiO-66 and UiO-66(NH2), respectively. Examination of the stability of the adsorbents after the adsorption process by the PXRD technique also showed that the adsorbents are recyclable.

In recent years, the synthesis of heterocyclic compounds with biological and pharmacological activities has received much attention In this work, a mesoporous zirconium‐based metal-organic framework (MOF), namely NU-1000 (NU stands for Northwestern University) with a BET surface area of 2100 m2/g was prepared via solvothermal reaction of zirconium chloride, 1,3,6,8-tetrakis(4-carboxyphenyl)pyrene (H4TCPPy) and benzoic acid in dimethylformamide. The structure was characterized by scanning electron microscopy, powder X-ray diffraction, N2 adsorption-desorption and thermogravimetric analysis. Then, due to the high porosity, remarkable thermal and chemical stability of the Zr4+ based MOF, it was used as an heterogeneous catalyst for the synthesis of 2,3-dihydroquinazilin-4(1H)-ones as core structural unit in various biologically active compounds, employing three-component reactions of isatoic anhydride with primary amines (or ammonium acetate) and aldehydes under thermal solvent-free conditions. The solid was stable and reused several times without the loss of any activity in the process. The nanostructure framework consists of octahedral Zr6 clusters with open accessible zirconium Lewis acidic sites. Based on our knowledge, this is the first report on the three-component synthesis of quinazilin-4(1H)-ones by using a mesoporous zirconium metal-organic framework as heterogeneous catalyst.

The chemistry of cyclometalated organometallic compounds is of great current interest, on the basis of applications of such compounds in stoichiometric or catalytic organic synthesis and in sensing and functional materials . As in other areas of organometallic chemistry, studies of the cyclometalation of platinum complexes have given many interesting complexes as well as new insight into the mechanisms of the reactions. 2-Phenypyridine (abbreviated as HC^N) and biphosphines (PP) are two of the most common and important classes of ligands employed in organometallic chemistry. The cyclometalated organoplatinum(II) complexes with chelating bis (diphenylphosphino) ethane [Pt (κ1-C-C^N) R (dppe)], 2, in which C^N is ppy ( deprotonated 2-phenylpyridine) were reacted with dimethylplatinum complex [Pt Me2 (dmso)2], 3, to give [Pt (C^N) R (dmso)], 1’, and [Pt Me2 (dppe)], 4. The reaction was studied by multinuclear NMR spectroscopy and the reaction pathway and mechanism of this dppe migration was proposed and confirmed by DFT calculations.

Uremic pruritus is a frequent symptom in patients with chronic kidney disease, which affects about one-third of dialysis patients and greatly reduces their quality of life. Using drugs derived from natural plants can be an alternative way to limit and treat uremic pruritus in kidney patients. This research was conducted to evaluate the antipruritic potential of bioactive compounds of Bitter orange. A molecular docking simulation was performed on the nine natural components of Bitter orange against the active binding sites of four protein receptors related to the itching mechanism. The results showed that the selected compounds could inhibit kappa-opioid receptors 4DJH, 6VI4, 6B73, and G protein-coupled receptor 5ZTY well and have a stronger inhibitory effect compared to the anti-itch drug Gabapentin. According to the binding scores (DS) ranging from -8.72 to -4.88, and inhibition constants (Ki), the best antipruritic activities belong to Nobiletin, Caryophyllene, Naringenin, and Tangeretin ligands. The binding results showed that the natural compounds of orange could be considered a valuable source for inhibiting uremic pruritus.

it is hard to measure the refractive index of tautomers due to the equilibrium reaction between them. Therefore, in this paper, we used theoretical methods such as molecular dynamics simulation and density functional theory to obtain the refractive index for monoamine and imidazolidine tautomers. Molecular dynamics simulation was used to calculate the numerical density and GAFF force field was used for this purpose.On the other hand, quantum calculations with B3LYP level and basis set of 6-311 ++ G **were performed to obtain the average polarizability of the molecules. Using the obtained densities and mean polarizations, the refractive index of the molecules was calculated from the Lorentz-Lorens equation. The results show that the density values ​​for tautomers containing a five-membered ring are lower than linear ones. It was also found that with increasing wavelength, the refractive index of both tautomers decreases. In addition to these findings, the results showed that the change of the substituted group has an effect on the values ​​of the refractive index.

In this paper, we first review the relationship between the electronic density function of a chemical molecule and a parameterization space via the solution of the Schrödinger equation. Then, using the charge density functions corresponding to a molecule, we study the molecular structures via information theory. To do this, we assign a parameterized family of electron density functions to any molecule, and consider a quantity for them, named Fisher information. Finally, Applying the presented model, a lower bound for the estimation error of configurations of a molecule is given. Then, the model presented in the paper is applied on Hydrogen molecule ion, and the Fisher information corresponding to this molecule is calculated, using the electronic density function of the Hydrogen molecule ion . Finally, applying the Cramer-Rao inequality, a lower bound for the estimation error of the nuclear configuration of Hydrogen molecule ion is attained and the results are described using some plots. It is expected that the results of this research can open new horizons in the investigation and analysis of the quantum configuration of molecular subsystems.

One of the essential requirements for Quantum Information Processing (QIP) is implementing universal sets of gates with high fidelity. All quantum operations can be decomposed and approximated with a combination of elements in a universal set of gates with arbitrary precision. Nuclear Magnetic Resonance (NMR) is one of the techniques that has attracted a lot of attention for testing quantum algorithms. In this article, the first implementation of a universal set of quantum gates with NMR in Iran is reported. Specifically, we used the hydrogen (1H) and carbon (13C) nuclear spins in chloroform as the quantum bits and implemented single and two-qubit gates on them. The quality of these gates was evaluated using quantum tomography. Experimental results show that the gates were implemented with fidelities of more than %90. This work could pave the way for experimental realization of quantum algorithms for applications in Quantum Computing, Quantum Sensing and Quantum Simulations.

The reaction of complex cis,cis-[Pt2Me4(μ-SMe2)2], A, with two equivalents of the 2-(2,4-difluorophenyl)pyridine ligand (dfppy) in an acetone solvent at room temperature gave the cyclometalated complex [PtMe(dfppy)(SMe2)], 1. This complex was characterized by means of NMR spectroscopy. Complex 1's reactivity with an equivalent of 1,2-bis(diphenylphosphino)ethane (dppe) was explored. This reaction led to the formation of the complex [PtMe(κ1-C-dfppy)(dppe)], 2, whose structure was confirmed by NMR spectroscopy. In this complex the dppe ligand acted as a chelating ligand and it caused the bond between nitrogen and platinum to dissociate. The absorption spectra of these complexes were investigated with UV-vis spectroscopy. In order to have a better structural vision for complexes 1 and 2, their structures were optimized by the density functional theory (DFT) method. The molecular docking evaluation was carried out on both complexes 1 and 2. They displayed the best binding mode, orientation, and specific binding site of the complexes to DNA.

The purpose of the current research is to design content for teaching electrochemistry concepts with a technological view of batteries for undergraduate chemistry students. In this research, the integration of green chemistry with STEM (Science, Mathematics, Engineering and Technology) approach is used. The current research is of applied-descriptive type. The researcher first collects information and library studies, and then by examining textbooks related to the research topic such as chemistry and various science books, he has examined the prerequisites for designing the desired content of universities. In order to design educational content and teach practical activities in the field of batteries, determine chapters for the content. Then, with the survey of the students, modifications were made in the content. The content was provided to four expert professors for re-review. The integration of green chemistry with the STEM approach and its implementation in the content design of academic books was approved by the professors. After determining the designated chapters, set goals for each topic. Content design was done based on the set goals. The result of this research can be used in designing the content of chemistry books based on an interdisciplinary approach in line with the goals of green chemistry for students.

In this study, the effect of solvent type, salt of metal core, and heat-treatment on the efficiency, coordination strength, and organic content of magnesium-based metal-organic frameworks was investigated by elemental analysis and Fourier transform infrared spectroscopy. Different metal-organic frameworks were synthesized using different sources of metal core and solvents. The formation of MOF was confirmed by FT-IR, EDX, UV-Vis., and SEM. The organic content of the samples was determined by elemental analysis, revealed that the MOF organic content is dependent on the solvent type and heat-treatment, but is independent of the metal source. The coordination strength of Mg-O was investigated with FT-IR, showed that the solvent type and metal salt significantly affect the efficiency and strength of Mg-O coordination. Metal-core salts and solvents that cannot play a competitive role in the coordination, increase the efficiency. The coordination bonding in the aprotic solvent was evaluated to be stronger than the protic solvent due to its role in stabilizing the mediators of the coordination process. The heat-treatment reduces the organic content of the MOF through the removal of the coordinated solvent and also leads to some degree of ligand re-dimerization. Overall, the results of the present study can open a new gate in the engineering of metal-organic frameworks.