About the journal
The editorial board and all involved managing group of JCRS are proud to present this journal to interested readers in scientific articles and texts on all areas of chemistry science and relevant subjects. The attendant goal is to promote widespread acceptance of the Journal as an authoritative and indispensable holding in academic and institutional libraries. JCRS will appreciate receiving the latest and novel findings of researchers, academic members and graduate students on theoretical developments and practical applications in chemical science for publishing. Editorial board is grateful for helps of dean of Islamic Azad University, the head of Ahvaz Branch, and all those who kindly helped us to continue the publishing this journal.
This Journal formerly known as International Journal of Heterocyclic Chemistry
Recent Articles
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Open Access Article
1 - First Principles calculation High Spin to Low Spin transition in the SrMnO3 and the CaMnO3 compound
Narges Saki Azadeh AezamiIssue 4 , Vol. 13 , Autumn 2023In this research, structural, electronic, magnetic, and electrical properties of SrMnO3 and CaMnO3 have been investigated using calculations based on density-functional theory from scratch and Quantum-Espresso calculation code. The Hubbard parameter has been calculated MoreIn this research, structural, electronic, magnetic, and electrical properties of SrMnO3 and CaMnO3 have been investigated using calculations based on density-functional theory from scratch and Quantum-Espresso calculation code. The Hubbard parameter has been calculated for the Mn atom using a linear response approach and LDA+U approximation for both compounds. This parameter is 3.5 eV for CaMnO3 and it is 3.1 eV for SrMnO3. The calculations showed that even though both compounds are insulator and G-type antiferromagnetic materials. Both samples have a cubic perovskite structure in which the Mn atom is located at the center of an octagon surrounded by oxygen atoms, and the vertices of a cube are the place for Sr and Ca atoms. The effect of pressure on these two compounds has been studied from %5 to %20 in tensile pressure (TP) and compressive pressure (CP) directions along the z-axis. The transition from High Spin (HS) to Low Spin (LS) of both compounds has been searched through the results of enthalpy calculations in terms of pressure. Results reveal that both materials are in stable HS and LS states in pressures higher and lower than -10 GPa and -20 GPa, respectively. Moreover, the magnetic moment of CaMnO3 in the pressure of -20.51 GPa decreases from 3.41µB in a stable HS state to 1.44 µB in an LS state, and that of SrMnO3 in the pressure of -26.87 GPa declines from 4.37 µB in HS state to 1.55 µB in LS state. Manuscript profile -
Open Access Article
2 - Synthesis and Physicochemical Characterization of New Amidic Derivative of Sodium Alginate
Shokouh Khodayar Mohammad Reza Shushizadeh Elham Tahanpesar Behzad Sharif Makhmalzadeh Haleh SanaeishoarIssue 4 , Vol. 13 , Autumn 2023In this study, our objective was to synthesis a new derivative of alginate, a natural biocompatible, biodegradable and non-toxic biopolymer to improve the gelling mechanism. For this purpose, ethylenediamine (EDA) was coupled to sodium alginate (NaA) in an aqueous-phase MoreIn this study, our objective was to synthesis a new derivative of alginate, a natural biocompatible, biodegradable and non-toxic biopolymer to improve the gelling mechanism. For this purpose, ethylenediamine (EDA) was coupled to sodium alginate (NaA) in an aqueous-phase reaction using 1-ethyl-3-(3-dimethylaminopropyl) carbodiimide hydrochloride (EDC-HCl) and N-hydroxy succinimide (NHS) as coupling reagents to synthesis ethylenediamine-grafted amphiphilic sodium alginate-amide derivative (NaA-g-EDA). Synthesized derivative showed no environmental sensitivity but the swelling percentage of hydrogels shows that hydrogels obtained from NaA-g-EDA had higher water absorption compared to non-functionalized sodium alginate. It seems that hydrogels can uptake water more than 100% of their weight but in a slow manner. This character is a perfect property for wound dressing. Biodegradable synthesized hydrogel can be decomposed into non-toxic by-products. The purity and grafting of copolymers were characterized using fourier transform infrared spectroscopy (FTIR), proton nuclear magnetic resonance (1HNMR), X-ray diffraction (XRD), and elemental analysis (CHNX). These analytical methods confirmed the structure of NaA-g-EDA. Manuscript profile -
Open Access Article
3 - New results on the extraction of Lithium ions from salt lake brine using ionic liquid tributyl phosphate
Abdloreza Hormati Bahram Rezai Hadi Hamidian Shoormasti Ghodratollah Rostami PaydarIssue 4 , Vol. 13 , Autumn 2023Lithium is a light metal with outstanding physical and chemical properties with many applications in the modern world. The concentration of lithium in sea water is on average 0.17 ppm and in the effluent of such a unit, it should be increased to 350 ppm on average. In t MoreLithium is a light metal with outstanding physical and chemical properties with many applications in the modern world. The concentration of lithium in sea water is on average 0.17 ppm and in the effluent of such a unit, it should be increased to 350 ppm on average. In this study, 1-hexyl-3-methylimidazolium [C6mim+] as cation and bis (trifluoromethylsulfonyl) imide [NTf2-] as anion of ionic liquid (ILS) using the neutral tributyl phosphate (TBP) were developed for efficient extraction of lithium ions (Li+) from Salt Lake Brine. The effective parameters on lithium ions extraction process were studied including solution pH (~ 7), adsorbent dosage (100 & 300 mg) and extraction time (30 & 120 min). The extraction efficiency of lithium ion was 94 % fir ILS under the optimal conditions. The adsorption rate, adsorption capacity and mechanism are examined with applying the kinetic, isotherm and free energy models on experimental data. The Langmuir isotherm proposed adsorption capacity of 62.5 mg/g for ILs , respectively. This indicated multi-layer pattern for ILs. Free energy model is suggested a physical sorption mechanism for lithium ions. The obtained results are preformed the green ILs can be used as alternative extractant for Li+ from salt lake brine. Manuscript profile -
Open Access Article
4 - Spectroscopic study of diphenyl [(S)-(–)-1-phenylpropanamido]-phosphate: differences of diastereotopic groups
Farnaz Eslami Mehrdad Pourayoubi Fahimeh Sabbaghi Sahar BaniyaghoobIssue 4 , Vol. 13 , Autumn 2023Abstract The synthesis and crystal structure of diphenyl [(S)-(–)-1-phenylpropanamido]-phosphate, (C6H5O)2P(O)[NH-(S)-(–)CH(C2H5)(C6H5)], was previously reported. Here, the spectroscopic features (1H-NMR, 13C{1H}-NMR, 31P{1H}-NMR and IR) are investigated. In the 1H-NMR MoreAbstract The synthesis and crystal structure of diphenyl [(S)-(–)-1-phenylpropanamido]-phosphate, (C6H5O)2P(O)[NH-(S)-(–)CH(C2H5)(C6H5)], was previously reported. Here, the spectroscopic features (1H-NMR, 13C{1H}-NMR, 31P{1H}-NMR and IR) are investigated. In the 1H-NMR and 13C{1H}-NMR spectra, the diastereotopic C6H5O groups show two sets of signals. Typically, in the 13C{1H}-NMR spectrum, the doublets at 151.08/151.20 ppm and 120.52/120.55 ppm, with 2JCP = 6.5/6.6 Hz for the first pair and 3JCP = 4.9/4.7 Hz for the second pair are associated to the diastereotopic ipso-C atoms and diastereotopic ortho-C atoms. In the 1H-NMR spectrum, the signals related to diastereotopic phenyl groups overlap with those of phenyl group of chiral amine. The ipso-carbon atom of chiral amine fragment appears a doublet signal at 144.85 ppm (3JCP = 2.7 Hz). The phosphorus signal (31P{1H}-NMR) appears at –0.49 ppm. in this work NMR and spectroscopic main part are going to be consider and proved because of the chiral importance in drug delivery. Keywords: Amidophosphodiester; IR; NMR; Phosphorus-carbon coupling constant Manuscript profile
Most Viewed Articles
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Open Access Article
1 - Synthesis and Physicochemical Characterization of New Amidic Derivative of Sodium Alginate
Shokouh Khodayar Mohammad Reza Shushizadeh Elham Tahanpesar Behzad Sharif Makhmalzadeh Haleh SanaeishoarIssue 4 , Vol. 13 , Autumn 2023In this study, our objective was to synthesis a new derivative of alginate, a natural biocompatible, biodegradable and non-toxic biopolymer to improve the gelling mechanism. For this purpose, ethylenediamine (EDA) was coupled to sodium alginate (NaA) in an aqueous-phase MoreIn this study, our objective was to synthesis a new derivative of alginate, a natural biocompatible, biodegradable and non-toxic biopolymer to improve the gelling mechanism. For this purpose, ethylenediamine (EDA) was coupled to sodium alginate (NaA) in an aqueous-phase reaction using 1-ethyl-3-(3-dimethylaminopropyl) carbodiimide hydrochloride (EDC-HCl) and N-hydroxy succinimide (NHS) as coupling reagents to synthesis ethylenediamine-grafted amphiphilic sodium alginate-amide derivative (NaA-g-EDA). Synthesized derivative showed no environmental sensitivity but the swelling percentage of hydrogels shows that hydrogels obtained from NaA-g-EDA had higher water absorption compared to non-functionalized sodium alginate. It seems that hydrogels can uptake water more than 100% of their weight but in a slow manner. This character is a perfect property for wound dressing. Biodegradable synthesized hydrogel can be decomposed into non-toxic by-products. The purity and grafting of copolymers were characterized using fourier transform infrared spectroscopy (FTIR), proton nuclear magnetic resonance (1HNMR), X-ray diffraction (XRD), and elemental analysis (CHNX). These analytical methods confirmed the structure of NaA-g-EDA. Manuscript profile -
Open Access Article
2 - First Principles calculation High Spin to Low Spin transition in the SrMnO3 and the CaMnO3 compound
Narges Saki Azadeh AezamiIssue 4 , Vol. 13 , Autumn 2023In this research, structural, electronic, magnetic, and electrical properties of SrMnO3 and CaMnO3 have been investigated using calculations based on density-functional theory from scratch and Quantum-Espresso calculation code. The Hubbard parameter has been calculated MoreIn this research, structural, electronic, magnetic, and electrical properties of SrMnO3 and CaMnO3 have been investigated using calculations based on density-functional theory from scratch and Quantum-Espresso calculation code. The Hubbard parameter has been calculated for the Mn atom using a linear response approach and LDA+U approximation for both compounds. This parameter is 3.5 eV for CaMnO3 and it is 3.1 eV for SrMnO3. The calculations showed that even though both compounds are insulator and G-type antiferromagnetic materials. Both samples have a cubic perovskite structure in which the Mn atom is located at the center of an octagon surrounded by oxygen atoms, and the vertices of a cube are the place for Sr and Ca atoms. The effect of pressure on these two compounds has been studied from %5 to %20 in tensile pressure (TP) and compressive pressure (CP) directions along the z-axis. The transition from High Spin (HS) to Low Spin (LS) of both compounds has been searched through the results of enthalpy calculations in terms of pressure. Results reveal that both materials are in stable HS and LS states in pressures higher and lower than -10 GPa and -20 GPa, respectively. Moreover, the magnetic moment of CaMnO3 in the pressure of -20.51 GPa decreases from 3.41µB in a stable HS state to 1.44 µB in an LS state, and that of SrMnO3 in the pressure of -26.87 GPa declines from 4.37 µB in HS state to 1.55 µB in LS state. Manuscript profile -
Open Access Article
3 - Employment of the magnetic nano-catalyst Fe3O4@SiO2@CS@ PO(OH)2/Cu(II) for the amination of alcohols
Farzaneh EbrahimzadehIssue 3 , Vol. 13 , Summer 2023In this research study, the Fe3O4@SiO2@CS@ PO(OH)2/Cu(II) core-shell nanoparticle serves as a highly effective magnetic catalyst. Its purpose is to efficiently convert a variety of alcohols, whether they contain electron-donating or electron-withdrawing groups, into the MoreIn this research study, the Fe3O4@SiO2@CS@ PO(OH)2/Cu(II) core-shell nanoparticle serves as a highly effective magnetic catalyst. Its purpose is to efficiently convert a variety of alcohols, whether they contain electron-donating or electron-withdrawing groups, into their corresponding amine derivatives. Benzylamine and ammonia were employed as the amination agents. The optimization process studied various factors, including the presence and kind of a base, reaction temperature, time of reaction, type of transition metal, and amount of catalyst to identify the most favorable parameters. The optimal conditions were observed when using 0.3 mmol of catalyst liganded to Cu(II) under reflux conditions for a duration of 5-24 h corresponding to the substrate in the presence of K2CO3. The results of the study revealed that electron-donating groups have a positive impact on the reaction rate, whereas electron-withdrawing groups, such as nitro, negatively influence the overall yield. Additionally, this reaction process displayed remarkable efficiency. It offers exceptional practicality in organic chemistry and industrial applications, primarily due to the ease of separating the catalyst using an external magnetic field, its stability, and its ability to be reused multiple times. Manuscript profile -
Open Access Article
4 - Study of the effects of solvent and temperature on the Connections of the MTX and L-FMTX with single-walled carbon nanotubes using QM and MM
Vahid Khodadadi neda hasanzadeh Hoorye Yahyaei Ayeh RaayatzadehIssue 3 , Vol. 12 , Summer 2022In this study, using the density functional theory (DFT) computational methods and Monte Carlo simulation, the interaction of methotrexate (MTX) and its derivative (L-FMTX) with Single-walled carbon nanotubes (SWCNTS) was investigated. Through the DFT method, the effect MoreIn this study, using the density functional theory (DFT) computational methods and Monte Carlo simulation, the interaction of methotrexate (MTX) and its derivative (L-FMTX) with Single-walled carbon nanotubes (SWCNTS) was investigated. Through the DFT method, the effects of different solvents (water, methanol, ethanol, dimethyl sulfoxide and dimethylformamide) on the interaction of methotrexate (MTX) and its derivative (L-FMTX) with Single-walled carbon nanotubes within the Onsager self-consistent reaction field (SCRF) model, as well as the effects of temperature on the stability of interactions between compounds in various solvents were studied. Using theoretical calculations, The effects of temperature on the stability of the bond between the compounds and total density of states (DOS) as well as boundary molecular orbitals (FMOS) related to the mentioned compounds were investigated. The molecular properties of compounds such as ionization potential (I), electron affinity (A), chemical hardness (η), electronic chemical potential (µ) and electronegativity (χ) were also used. The interaction resulting from the binding of methotrexate (MTX) to Single-walled carbon nanotubes as well as the interaction of the methotrexate derivative (L-FMTX) with Single-walled carbon nanotubes were studied through molecular mechanics using the Monte Carlo simulation method in the four AMBER, OPLS, CHARMM and MM+ force fields at different temperatures. The results showed that the MTX structure with the SWCNT single wall nanotube was more stable than the L-FMTX structure with SWCNT single wall nanotube. The results showed that the most stable solvent for the above-mentioned structures was water and that the most efficient force field was MM+. Manuscript profile -
Open Access Article
5 - Synthesis and spectroscopic study of a new diamidophosphoester, (4-CH3-C6H4O)((CH3)2CHNH)2P(O)
Fahimeh Sabbaghi Mehrdad PourayoubiIssue 3 , Vol. 13 , Summer 2023A new diamidophosphoester, (4-CH3-C6H4O)((CH3)2CHNH)2P(O), was synthesized from the reaction of freshly prepared (4-CH3-C6H4O)Cl2P(O) reagent and isopropylamine (1:4 mole ratio) in dry CH3CN. The prepared compound was characterized by IR, 1H-NMR, 13C{1H}-NMR and 31P{1H} MoreA new diamidophosphoester, (4-CH3-C6H4O)((CH3)2CHNH)2P(O), was synthesized from the reaction of freshly prepared (4-CH3-C6H4O)Cl2P(O) reagent and isopropylamine (1:4 mole ratio) in dry CH3CN. The prepared compound was characterized by IR, 1H-NMR, 13C{1H}-NMR and 31P{1H}-NMR spectroscopies. Two methyl groups of the NHCH(CH3)2 moiety are magnetically non-equivalent and are revealed in different chemical shifts in the 1H- and 13C-NMR spectra, but with equal hydrogen-hydrogen coupling constants in 1H-NMR (3J(H,H) = 6.4 Hz for both) and phosphorus-carbon coupling constants in 13C-NMR (3J(P,C) = 5.7 Hz for both). The NH protons reveal a triplet with apparent coupling constant of 10.1 Hz (due to geminal phosphorus-hydrogen and vicinal hydrogen-hydrogen couplings). The ipso and ortho carbon atoms of the 4-CH3-C6H4O moiety appear as doublets with 2J(P,C) = 6.5 Hz 3J(P,C) = 4.8 Hz. In the IR spectrum, the NH stretching vibrations appear at 3281 cm–1 and 3194 cm–1. The phosphorus chemical shift of the title compound was compared with some literature compounds to show the electronic and anisotropic effects of substituents attached to phosphorus. Manuscript profile -
Open Access Article
6 - New results on the extraction of Lithium ions from salt lake brine using ionic liquid tributyl phosphate
Abdloreza Hormati Bahram Rezai Hadi Hamidian Shoormasti Ghodratollah Rostami PaydarIssue 4 , Vol. 13 , Autumn 2023Lithium is a light metal with outstanding physical and chemical properties with many applications in the modern world. The concentration of lithium in sea water is on average 0.17 ppm and in the effluent of such a unit, it should be increased to 350 ppm on average. In t MoreLithium is a light metal with outstanding physical and chemical properties with many applications in the modern world. The concentration of lithium in sea water is on average 0.17 ppm and in the effluent of such a unit, it should be increased to 350 ppm on average. In this study, 1-hexyl-3-methylimidazolium [C6mim+] as cation and bis (trifluoromethylsulfonyl) imide [NTf2-] as anion of ionic liquid (ILS) using the neutral tributyl phosphate (TBP) were developed for efficient extraction of lithium ions (Li+) from Salt Lake Brine. The effective parameters on lithium ions extraction process were studied including solution pH (~ 7), adsorbent dosage (100 & 300 mg) and extraction time (30 & 120 min). The extraction efficiency of lithium ion was 94 % fir ILS under the optimal conditions. The adsorption rate, adsorption capacity and mechanism are examined with applying the kinetic, isotherm and free energy models on experimental data. The Langmuir isotherm proposed adsorption capacity of 62.5 mg/g for ILs , respectively. This indicated multi-layer pattern for ILs. Free energy model is suggested a physical sorption mechanism for lithium ions. The obtained results are preformed the green ILs can be used as alternative extractant for Li+ from salt lake brine. Manuscript profile -
Open Access Article
7 - TiO2 nanoparticles/melamine Tri sulfonic acid for biginelli syntheis under solvent-free conditions
Mohammad Kazem MohammadiIssue 1 , Vol. 6 , Winter 2016TiO2 nanoparticles/melamine Tri sulfonic acid (MTSA) supported on silica gel as an efficient catalytic system for simple, one pot, solvent-free and environmentally benign process for synthesis of dihydropyrimidines via Biginelli reaction at 110 °C is described. It w MoreTiO2 nanoparticles/melamine Tri sulfonic acid (MTSA) supported on silica gel as an efficient catalytic system for simple, one pot, solvent-free and environmentally benign process for synthesis of dihydropyrimidines via Biginelli reaction at 110 °C is described. It was found that the catalyst is reusable and exhibited remarkable activity. The catalyst can be easily separated and reused several times without appreciable loss of activity. The availability and recoverability of the catalytic system with easy operation and work up make this catalytic system attractive for organic synthesis. Manuscript profile -
Open Access Article
8 - Oxidation of some organic compounds with selective catalysis – Review
Masih GolkariIssue 1 , Vol. 13 , Winter 2023The review surveys the development of kinetics and various oxidizing agents which can be used during the study of chemical kinetics along with oxidation of some organic substrates by hexacyanoferrate (III) /HCF (III). Since HCF (III) is acting as relatively poor oxidant MoreThe review surveys the development of kinetics and various oxidizing agents which can be used during the study of chemical kinetics along with oxidation of some organic substrates by hexacyanoferrate (III) /HCF (III). Since HCF (III) is acting as relatively poor oxidant, it acts as a selective outer-sphere reagent applicable for most of the easily oxidizable substrates and normally it is used as free radical interceptor; because of which it converts into a species acting as an efficient one electron oxidant mainly for the octahedral complexes in comparative study. Manuscript profile -
Open Access Article
9 - Synthesis 3 and 4-Dihydropyrimidinone and Thiones using Multi-Walled Carboxylated Carbon Nanotube Catalysts
maryam moghaddasIssue 3 , Vol. 9 , Summer 2019In the present study, the synthesis of 3 and 4-dihydropyrimidinone and thiones was investigated by Biginelli reaction in the presence of carbon dioxide nanoparticles (MWCNT COOH) as a catalyst. The use of carbon nanotubes has many advantages, including ease of product s MoreIn the present study, the synthesis of 3 and 4-dihydropyrimidinone and thiones was investigated by Biginelli reaction in the presence of carbon dioxide nanoparticles (MWCNT COOH) as a catalyst. The use of carbon nanotubes has many advantages, including ease of product separation, catalyst recovery capability, and environmental compatibility compared to liquid acidic catalysts. These catalysts are insoluble in most organic solvents and cause little corrosion. In addition, the catalyst is recovered without any reduction in its activity. Therefore, these catalysts can be used as a substitute for catalysts such as sulfuric acid. To investigate the effect of the catalyst on the organic reaction mentioned and to find the optimal conditions, first the synthesis of a derivative is selected as the reaction model and the effect of different reaction conditions such as the amount of catalyst, solvent type and temperature on it is examined. Other derivatives were then prepared under optimal conditions. In most cases, high product efficiency was achieved in a relatively short period of time. Comparing the conditions and results of the reactions performed in this study with other methods reported in the articles shows that the catalyst studied in this study was able to make the conditions of the reaction discussed in terms of time and efficiency, simple separation of products possible. Manuscript profile -
Open Access Article
10 - Synthesis of cobalt oxide and cobalt ferrite nanoparticles by hydrothermal method and investigation of tensile properties of polymer matrix composites made with these nanoparticles
Ayfan Salah Hassan Mohammad Moarrefi romeileh Azadeh AezamiIssue 1 , Vol. 13 , Winter 2023The hydrothermal method synthesized the first cobalt ferrite and cobalt oxide nanoparticles in this article. The synthesized nanoparticles were then subjected to various analyzes such as X-ray diffraction patterns, scanning electron microscopy images, infrared spectrosc MoreThe hydrothermal method synthesized the first cobalt ferrite and cobalt oxide nanoparticles in this article. The synthesized nanoparticles were then subjected to various analyzes such as X-ray diffraction patterns, scanning electron microscopy images, infrared spectroscopy, and vibration sample magnetometer to ensure their properties and prepare the nanoparticles for the next step. Then, 6% by weight of nanoparticles were added to the epoxy resin as a reinforce, and a polymer matrix composite was made. After making the composites according to the ASTM D638 standard, they were subjected to a tensile test. The results showed that the nanoparticles were prepared very fine, uniform, high purity, and had good magnetic properties. Also, hydrothermal was a suitable method for the synthesis of these nanoparticles. Furthermore, samples made using cobalt ferrite nanoparticles offer better tensile properties than samples made with cobalt oxide. However, in general, the tensile properties of composites have improved compared to pure polymers. Manuscript profile
