Iranian Journal of Organic Chemistry: 5 (4)

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2 - Green synthesis of naphthiridinone using multicomponent reaction of Melderumʼs acid and 4-aminoquinoline-2-one
Seyyed Jalal Shams Najafi Maryam Ghazvini Atefeh Navabi

An efficient synthesis of naphthiridinone derivatives via reaction of 4-aminoquinoline-2-one, Melderum acid and ketones under solnent free conditions and room temperatureis described.

An efficient synthesis of naphthiridinone derivatives via reaction of 4-aminoquinoline-2-one, Melderum acid and ketones under solnent free conditions and room temperatureis described. Manuscript profile

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3 - Molecular dynamics simulation of interaction between bio-molecules and metal-organic frameworks for efficient gene delivery at the nanoscale
Anahita Bakhshandeh Fatemeh Ardestani Hamid Reza Ghorbani

To fabricate functional surfaces structures for protein immobilization without losing biological activity, the interaction between different amino acids and metal-organic frameworks (MOFs) has been evaluated. The density functional theory (DFT-D2) calculations were used More

To fabricate functional surfaces structures for protein immobilization without losing biological activity, the interaction between different amino acids and metal-organic frameworks (MOFs) has been evaluated. The density functional theory (DFT-D2) calculations were used to afford a molecular description of the interaction properties of the amino acids and MOF-5 by examining the interaction energy and the electronic structure of the amino acid/MOF complexes. Strong interactions were recorded between the amino acids and MOF through their polar groups as well as aromatic rings in the gas phase. Based on the results, water molecules prevent the amino acids from approaching the active sites of MOF, causing weak attractions between them. The interaction energies were calculated by considering the basis set superposition error correction. The interaction energies obtained at the range of +11 to -13 kcal/mol, for GLY-MOF in the presence of water molecules while in the case of the gas phase the estimated values range from -5 to -57 kcal/mol. Results showed GLY molecules cannot form a stable complex in the water media. The complication of all selected AAs is found exothermic process and energetically favorable and thus can form stable complexes with the MOF-5 at the gas phase. The accuracy of the DFT-PBE model was validated against the comprehensive MP2 quantum level of theory. The evaluation of the nature of the interaction between the amino acids and MOF by the atoms-in-molecules (AIM) theory showed that the electrostatic attractions are the main force contributing to bond formation between the interacting entities. Manuscript profile

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4 - Substituent effect on the stability and electronic properties of naphthalene and azulene: A computational investigation
Reza Jafari Reza Ghiasi Bita Mohtat

In this research, substituent effect on the stability and electronic properties of naphthalene and azulene studied. Hydrogen atoms of the studied molecules were replaced with methyl, fluoride and chloride substituents. Calculations were done at the M062X/6-311G(d,p) lev More

In this research, substituent effect on the stability and electronic properties of naphthalene and azulene studied. Hydrogen atoms of the studied molecules were replaced with methyl, fluoride and chloride substituents. Calculations were done at the M062X/6-311G(d,p) level of theory. Bicyclobutane mechanism was considered for the rearrangement of azulene to naphthalene and substituent effect on the activation energy values were illustrated with the density functional calculations. Harmonic oscillator model of aromaticity (HOMA) parameters were used to illustration of aromoaticity in the studied molecules. Also, frontier orbital analysis in the azulenes and naphthalenes were reported. Manuscript profile

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5 - Synthesis, characterization and properties of hydrogel based on acrylic acid for removal of zinc ion from wastewater
Arman Samadzadeh Mamaghani Mohammad Reza Manafi Mohammad Hojjati

This research investigated the PMA-AA (maleic acid/acrylic acid) hydrogel, which was synthesized by free radical polymerization of maleic acid / acrylic acid as monomers, using MBA as a Cross-linking agent and (NH4)2S2O8 as an initiator at 60 °C. FTIR and TGA spectr More

This research investigated the PMA-AA (maleic acid/acrylic acid) hydrogel, which was synthesized by free radical polymerization of maleic acid / acrylic acid as monomers, using MBA as a Cross-linking agent and (NH4)2S2O8 as an initiator at 60 °C. FTIR and TGA spectroscopy were used to characterize the hydrogel. The FTIR results showed a large absorption band at 3000 cm-1 due to the stretching vibration of OH of AA and MA carboxylic functional groups. The absorption band of the C=O group at 1706 cm-1 in PMA-AA hydrogel disappeared with loaded Zn2+ ions. The C=O stretch frequency at 1631 cm-1 in PMA-AA hydrogel moved to 1629 cm-1; these variations in IR frequency indicate that hydrogel absorption is a chemical process. Hydrogel results showed no weight loss up to 155 °C free hydrogel but at 190 °C, suggesting the decomposition of the hydrogel backbone. This rapid weight loss for hydrogels loaded at 330 °C demonstrated an enhancement in the thermal stability of the hydrogel adsorb the heavy metals. It was determined that the concentration, temperatures, and time of the adsorption and adsorption capacity were studied in detail. The maximum sorption capacity was determined to be 239.89 mg/g. Langmuir isotherm provided the best explanation for the current outcome. The pseudo-second-order kinetic model well-represented sorption. Thermodynamic analysis shows that the adsorption of Zn2+ is exothermic. PMA-AA hydrogel loaded with Zn2+ ions desorbed was shown excellent regeneration performance and maintained 99.30% adsorption capacity after four adsorption–desorption cycles. Manuscript profile

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6 - Evaluation of adsorption potential of Buprenorphine drug from blood plasma by its molecular imprinted polymer; a joint experimental and theoretical study
Maryam Khanlari Bahram Daraei Leila Torkian Maryam Shekarchi Mohammad Reza Manafi

In this paper, we have described the use a molecular imprinted polymer (MIP) templated with Buprenorphine (BUP)drug for adsorption of its residue from the biological samples. Preparing this MIP by BUP (as the molecular template) causes to formation of billions of specia More

In this paper, we have described the use a molecular imprinted polymer (MIP) templated with Buprenorphine (BUP)drug for adsorption of its residue from the biological samples. Preparing this MIP by BUP (as the molecular template) causes to formation of billions of special active sites, which only accept this drug as the guest. Thus, this MIP could absorb BUP from the system in different conditions. The successful use of such MIPs in adsorption BUP from the blood which is described in this work, shows the possibility of using this sorbent, in solid phase extraction, in adsorption/removal, and in drug delivery application of this important drug in the human blood plasma. To do this, after preparing the mentioned MIP, the adsorption process of the drug was investigated by HPLC system. In addition, the results have showed that the obtained MIP is a suitable candidate for the solid phase adsorption of the drug from the blood plasma. Also, the collected data showed that using the MIP is more suitable compared to NIP in the examined processes. Moreover, both of the MIP-, and non-imprinted polymers (NIP)-drug systems were designed and optimized by light of the density functional theory (DFT) approach. The reached results showed that the theoretical calculations would support the experimental data, confirming the priority of adsorption of the drug by MIP compared to NIP. Manuscript profile

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7 - Ag/TiO2/Fe3O4@MWCNTs MNCs promoted green synthesis of new spironinhydrine derivatives
Narjes Haerizadeh Anvar Mirzae Atefeh Navabi

In this study a new procedure was reported for the preparation of a new family of functionalized spironinhydrine viathe one-pot condensation reactions of enamine, ninhydrine, malononitrile and electron deficient acetylenic compounds in water at room temperature using Ag More

In this study a new procedure was reported for the preparation of a new family of functionalized spironinhydrine viathe one-pot condensation reactions of enamine, ninhydrine, malononitrile and electron deficient acetylenic compounds in water at room temperature using Ag/TiO2/Fe3O4@MWCNTs MNCs as a new heterogeneous organometallic catalyst. XRD, FESEM, EDX and TEM analysis were used for confirming the structure of synthesized nanocatalyst. Manuscript profile

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8 - Green synthesis of thiazolo oxazin using multicomponent reactions of thiazole
Maryam Ghazvini Parvaneh Firoozi Khanghah Maryam Koohi

In this research work, the reaction of activated acetylenic compounds, alkyl bromids and thiazole as nucleophileswas described that was led to synthesis of thiazolooxazine derivatives. Some advantages of this procedure are performingreactions in green media, easy separa More

In this research work, the reaction of activated acetylenic compounds, alkyl bromids and thiazole as nucleophileswas described that was led to synthesis of thiazolooxazine derivatives. Some advantages of this procedure are performingreactions in green media, easy separation of product and high yields of product. Manuscript profile

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