@article { author = {Rezaei Sameti, Mahdi and Dadfar, Etrat alsadat}, title = {The effects of F2 adsorption on NMR parameters of undoped and 3C-doped (8, 0) zigzag BPNTs}, journal = {Iranian chemical communication}, volume = {4}, number = {Issue 1, pp. 1-132, Serial No. 10}, pages = {1-12}, year = {2016}, publisher = {}, issn = {2423-4958}, eissn = {2345-4806}, doi = {}, abstract = {In this research, we studied the structure, properties and NMR parameters of interaction F2 gas with pristine and 3C-doped (8, 0) zigzag models of boron phosphide nanotubes (BPNTs). in order to reach these aims, we considered four different configurations for adsorption of F2gas on the outer and inner surfaces of BPNTs. The structures of all models were optimized by using density functional theory (DFT).The chemical shielding (CS) tensors at the sites of 11B and 31P nuclei were computed from the optimized structures and then the computed chemical shielding tensors were converted to isotropic chemical shielding (CSI) and anisotropic chemical shielding (CSA). Due to the donor electron effects of 3C doped atoms, the chemical shielding isotropic (CSI) of F2 gas on surface of BPNTs was significantly more than pristine models. The results showed that F2 adsorption on surface of nanotube was exothermic and 3C-doped decreased the adsorption energy values. The calculated results proved that the chemical activity of complex BPNTs/F2 has increased and hence the chemical stability of the nanotube has decreased.}, keywords = {BPNTs,NMR,F2adsorption,3C-doped}, url = {https://icc.journals.pnu.ac.ir/article_1731.html}, eprint = {https://icc.journals.pnu.ac.ir/article_1731_1d1de337b72d042df38b34261f732365.pdf} } @article { author = {Azimi, Saeid and Hariri, Marziyeh}, title = {Solvent-free and one-pot Biginelli synthesis of 3,4-dihydropyrimidin-2(1H)-ones and 3,4-dihydropyrimidin-2(1H)-thiones using ionic liquid N,N-diethyl-N-sulfoethanammonium chloride {[Et3N–SO3H]Cl} as a green catalyst}, journal = {Iranian chemical communication}, volume = {4}, number = {Issue 1, pp. 1-132, Serial No. 10}, pages = {13-20}, year = {2016}, publisher = {}, issn = {2423-4958}, eissn = {2345-4806}, doi = {}, abstract = {In this work, the ionic liquid triethylamine-bonded sulfonic acid {[Et3N–SO3H]Cl}, N,N-diethyl-N-sulfoethanammonium chloride was used as a green acidic homogeneous catalyst to synthesis of 3,4-dihydropyrimidin-2(1H)-ones and 3,4-dihydropyrimidin-2(1H)-thiones as two categories of heterocycles, from aldehyde, dicarbonyl compound and urea or thiourea throughout the one-pot three components cyclocondensation reactions. The dihidropyrimidineones and dihydropyrimidinethiones derivatives that synthesized in this method are two important categories of heterocyclic compounds with biologic and pharmacologic activity. The ionic liquid that used in these reactions act as Bronsted acid and green homogeneous catalyst and has N-S bond in its cationic fragment and easily synthesised. The advantages of our method are solvent-free conditions, green process and high isolated yield of products.}, keywords = {ionic liquid,Biginelli reaction,Green catalyst,3,4-dihydropyrimidin-2(1H)-ones}, url = {https://icc.journals.pnu.ac.ir/article_1732.html}, eprint = {https://icc.journals.pnu.ac.ir/article_1732_280856a94ca4d6f32e607a80a8add66f.pdf} } @article { author = {Sadeghi, Meysam and Yekta, Sina}, title = {Adsorption and Neutralization Chemistry of Dimethyl Methyl Phosphonate (DMMP) as an Organo-Phosphorous Pollutant (OPP) on the Surface of Nano-Structured Co3O4 and MnCo2O4 Catalysts}, journal = {Iranian chemical communication}, volume = {4}, number = {Issue 1, pp. 1-132, Serial No. 10}, pages = {21-41}, year = {2016}, publisher = {}, issn = {2423-4958}, eissn = {2345-4806}, doi = {}, abstract = {In this work, the practicality of catalytic surfaces of nano-structured Co3O4 and MnCo2O4 for the adsorption and neutralization reactions of dimethyl methyl phosphonate (DMMP) as an toxic agricultural organo-phosphorous pesticide has been investigated. The Co3O4 and MnCo2O4 NPs have been successfully prepared by precipitation method using cobalt nitrate and manganese nitrate as the precursors and then characterized by SEM-EDX and XRD. The application of the synthesized nanoparticles as solid catalysts for the adsorption and neutralization of dimethyl methyl phosphonate (DMMP) was assayed in different solvents and monitored by 31PNMR and IR analyses. The experimental results have shown that 39%, 47% and 62% of DMMP have been adsorbed on the surface of Co3O4 nanoparticles in isopropanol, chloroform and decane solvents after 5 h, respectively. While, higher amounts (80%, 92% and 100%) were removed in the same solvents respectively, when MnCo2O4 nanoparticles were chosen as the catalytic surface. This demonstrates that the choice of nanoparticle and solvent (MnCo2O4 nanoparticles and decane) have a great impact on the neutralization of DMMP.}, keywords = {Co3O4 nanoparticles,MnCo2O4 nanoparticles,Precipitation,dimethyl methyl phosphonate (DMMP),adsorption,neutralization}, url = {https://icc.journals.pnu.ac.ir/article_1737.html}, eprint = {https://icc.journals.pnu.ac.ir/article_1737_9da77b713cabb591d55fbe18acd81981.pdf} } @article { author = {Jafari, Ali and Ramazani, Ali and Joo, Sang Woo and Ahmadi, Yavar and Sadri, Fariba and Azimzadeh Asiabi, Pegah}, title = {The three-component reaction of 2-(2-oxopropyl)isoindoline-1,3-dione with alkyl isocyanides and aromatic carboxylic acids under catalyst-free conditions in water}, journal = {Iranian chemical communication}, volume = {4}, number = {Issue 1, pp. 1-132, Serial No. 10}, pages = {42-56}, year = {2016}, publisher = {}, issn = {2423-4958}, eissn = {2345-4806}, doi = {}, abstract = {A green and convenient protocol is described for the preparation of 1-(alkylamino)-3-(1,3-dioxoisoindolin-2-yl)-2-methyl-1-oxopropan-2-yl benzoates via one-pot three-component reaction between 2-(2-oxopropyl)isoindoline-1,3-dione, an alkyl isocyanide and an aromatic carboxylic acid in water at room temperature. The methods used to follow the reactions are TLC and NMR, which indicated that there is no side product and the products were obtained without any purification. The structures of the products were deduced from their 1H NMR, 13C NMR and IR spectra. The present methodology offers several advantages such as a simple procedure, catalyst-free, mild reaction conditions, high yields, and the absence of any volatile and hazardous organic solvents.}, keywords = {2-(2-oxopropyl)isoindoline-1,3-dione,alkyl isocyanide,aromatic carboxylic acid}, url = {https://icc.journals.pnu.ac.ir/article_1743.html}, eprint = {https://icc.journals.pnu.ac.ir/article_1743_7c5f548584f7204ba6a29b6dcfebdfd5.pdf} } @article { author = {Sadeghpour, Mahdieh}, title = {An efficient one-Pot green synthesis of 4H-Benzo[b]pyrans using guanidinium chloride as polyfunctional organocatalyst}, journal = {Iranian chemical communication}, volume = {4}, number = {Issue 1, pp. 1-132, Serial No. 10}, pages = {57-66}, year = {2016}, publisher = {}, issn = {2423-4958}, eissn = {2345-4806}, doi = {}, abstract = {A simple, efficient, and high yielding one-pot protocol has been developed for the synthesis of 4H-benzo[b]pyrans scaffolds installing a three-component tandem Knoevenagel-cyclocondensation reaction of an aldehyde, malononitrile and dimedone using guanidinium chloride as polyfunctional organocatalyst under solvent-free conditions in high to excellent yields. Various aromatic aldehydes were utilized in the reaction and in all situations the desired product were synthesized successfully. The advantageous features of this methodology are operational simplicity, convenient work-up procedures, shorter reaction time and avoiding the use of toxic solvents and purification of products by non-chromatographic methods. The generality and functional tolerance of this convergent and environmentally benign method is demonstrated.}, keywords = {dimedone,4H-benzo[b]pyran,malononitrile,aldehyde,guanidinium chloride}, url = {https://icc.journals.pnu.ac.ir/article_1744.html}, eprint = {https://icc.journals.pnu.ac.ir/article_1744_3a50753cfdb61cfb742064787b983ae0.pdf} } @article { author = {Hosseini, Mir Ghasem and Shahryari, Elham}, title = {Performance of polyaniline/manganese oxide-MWCNT Nanocomposites as Supercapacitors}, journal = {Iranian chemical communication}, volume = {4}, number = {Issue 1, pp. 1-132, Serial No. 10}, pages = {67-77}, year = {2016}, publisher = {}, issn = {2423-4958}, eissn = {2345-4806}, doi = {}, abstract = {Composite electrodes of polyaniline/MnO2-Multi walled carbon nanotube (PANI/MnO2-MWCNT), MnO2-MWCNT nanocomposites and MWCNT was produced by the in situ direct coating approach. The supercapacitor performance of the nanocomposites was studied by Fourier transform infrared (FT-IR) spectroscopy and scanning electron microscopy (SEM). The electrochemical properties of electrodes were also investigated by cyclic voltammetry (CV), galvanostatic charge–discharge and electrochemical impedance spectroscopy (EIS) techniques in 0.5 M Na2SO4. The specific capacitance of 321.47 F. g-1, 277.77 F. g-1 and 80 F. g-1 obtained for PANI/MnO2-MWCNT, MnO2-MWCNT and MWCNT, respectively. The EIS results also showed that the capacitive behavior of MWCNT was improved by the addition of MnO2 and PANI.}, keywords = {chemical polymerization,Supercapacitor,PANI/MnO2-MWCNT,Impedance,MnO2}, url = {https://icc.journals.pnu.ac.ir/article_1754.html}, eprint = {https://icc.journals.pnu.ac.ir/article_1754_00ec4d6c8f528c5762ce5206bb90f807.pdf} } @article { author = {Moeini, Vahid and Rahimi, Seyed Hojatollah and Rakhsha, Zohre}, title = {A study on the comparison between thermodynamics and kinetics of reaction of the ozone and mercury, silver and gold}, journal = {Iranian chemical communication}, volume = {4}, number = {Issue 1, pp. 1-132, Serial No. 10}, pages = {78-93}, year = {2016}, publisher = {}, issn = {2423-4958}, eissn = {2345-4806}, doi = {}, abstract = {In this work, we report results of calculations based on the density functional theory of different species metal-ozone, containing mercury, silver and gold. The chosen species range from small molecules and large transition-metal containing ozone with mercury, silver and gold complexes. A comparative analysis of the description of the metal-oxygen bond obtained by different methodologies is presented. The topology of the electronic density of the metal-ozone is studied, at DFT level, using the theory of atoms in molecules (AIM) developed by Bader. Thermodynamic variables of reactions have been calculated. The effect of temperature on thermodynamics quantities of the reaction has also been investigated. The LanL2MB basis set for mercury, silver and gold with ozone are used at the B3LYP method. The energy levels of the HOMO and LUMO orbitals compute at the B3LYP/LanL2MB level.}, keywords = {density functional theory,Transition state,Ozone,Mercury,Silver,gold}, url = {https://icc.journals.pnu.ac.ir/article_1766.html}, eprint = {https://icc.journals.pnu.ac.ir/article_1766_d3b5388571f8ef2c4ff0cfc1fff81429.pdf} } @article { author = {Zare, Abdolkarim and Rezaei, Mahshad and Hasaninejad, Alireza}, title = {1,3-Disulfonic acid imidazolium hydrogen sulfate {[Dsim]HSO4} as a highly efficient, recyclable and green catalyst for the preparation of α,α´-bis(arylidene)cycloalkanones}, journal = {Iranian chemical communication}, volume = {4}, number = {Issue 1, pp. 1-132, Serial No. 10}, pages = {94-101}, year = {2016}, publisher = {}, issn = {2423-4958}, eissn = {2345-4806}, doi = {}, abstract = {A highly efficient and simple method for the preparation of α,α´-bis(arylidene)cycloalkanones under solvent-free conditions has been developed. The crossed-aldol condensation of cycloalkanones (1 eq.) with arylaldehydes (2 eq.) in the presence of 2.5 mol% of ionic liquid 1,3-disulfonic acid imidazolium hydrogen sulfate {[Dsim]HSO4} afforded the title compounds in high yields and short reaction times. The catalyst has dual-functions and it is so because of possessing three acidic functional groups with different Brønsted acidic and basic sites. High catalytic activity and low loading of the catalyst can be attributed to its dual-functions. The promising points for the presented protocol are simple and clean reaction profile, efficiency, generality, low catalyst loading, high yields, performing the reaction in solvent-free media without side reactions, non-toxicity as well as low cost of the catalyst, and good compliance with the green chemistry protocols, which makes it an attractive procedure for the synthesis of α,α´-bis(arylidene)cycloalkanones as an important class of organic compounds.}, keywords = {α,α´-Bis(arylidene)cycloalkanone,1,3-disulfonic acid imidazolium hydrogen sulfate {[Dsim]HSO4},acidic ionic liquid,crossed-aldol condensation}, url = {https://icc.journals.pnu.ac.ir/article_1834.html}, eprint = {https://icc.journals.pnu.ac.ir/article_1834_7d1614bb671003dad67d58a71599297d.pdf} } @article { author = {Pashaei, Shahryar and Hosseinzadeh, Soleyman}, title = {Preparation of Organo Nanoclay Incorporated Polyamide/ Melamine Cyanurate/Nanoclay Composites and Study on Thermal and Mechanical Behaviours}, journal = {Iranian chemical communication}, volume = {4}, number = {Issue 1, pp. 1-132, Serial No. 10}, pages = {102-114}, year = {2016}, publisher = {}, issn = {2423-4958}, eissn = {2345-4806}, doi = {}, abstract = {This study focuses on achieving high stiffness/strength and good FR characteristic of nylon 66/MCA/NC nanocomposites, prepared via melt compounding by twin screw extruder. A synergistic effect of flame retardant systems based on melamine cyanurate and zinc borate on the flammability and mechanical behaviours of crysnanoclay reinforced nylon 66 nanocomposites have been reported. Mechanical test results indicated that all composites exhibited higher stiffness than pristine nylon 66. Thermal characteristics were performed using thermogravimetric analysis (TGA), and dynamic mechanical analysis (DMA). TGA thermograms indicate a significant increase in thermal stability after incorporation of flame retardants additives to nylon 66 matrices. A slight reduction in HDT and marked reduction in izod impact strength after incorporation of flame retardant into nylon 66/MCA/NC nanoomposite was observed.}, keywords = {Polyamide 66,nanocomposites,flame retardant,mechanical performance,thermal characterization, crysnanoclay}, url = {https://icc.journals.pnu.ac.ir/article_1862.html}, eprint = {https://icc.journals.pnu.ac.ir/article_1862_74120c368900ac8643592e67a7a1e86e.pdf} } @article { author = {Eslami Moghadam, Mahboube and Abolhosseini Shahrnoy, Abdolghafar and Karimi, Taghi and Alyar, Satar}, title = {Computational determination of character table and symmetry of fullerenes cage as C24 and C28}, journal = {Iranian chemical communication}, volume = {4}, number = {Issue 1, pp. 1-132, Serial No. 10}, pages = {115-122}, year = {2016}, publisher = {}, issn = {2423-4958}, eissn = {2345-4806}, doi = {}, abstract = {Fullerene chemistry is nowadays a well-established field of both theoretical and experimental investigations‎. This study considers the symmetry of small fullerenes cage C24 and C28‎. ‎Using PM3 program for C24 and C28 fullerenes, Oh and Td symmetry were confirmed, respectively‎. ‎ The mentioned algorithm to compute the automorphism group of these fullerenes with connectivity and geometry of their symmetry point groups‎ was improved. ‎Here‎, ‎we computed the symmetry of these small fullerenes by simple method such as Groups, Algorithms and Programming (‎GAP) system‎. ‎It was proved that there are groups of order 48 which has 10 conjugacy classes for C24 and 24 which has 5 conjugacy classes for C28, respectively‎. ‎Also, the conjugacy classes and character table were computed‎.}, keywords = {Character table,fullerene,symmetry,GAP,hyperchem}, url = {https://icc.journals.pnu.ac.ir/article_1842.html}, eprint = {https://icc.journals.pnu.ac.ir/article_1842_1c3da2deb57ac135a995a2547452b286.pdf} } @article { author = {Vessally, Esmaeil and Jafari, Ali and Ahmadi, Elaheh}, title = {DFT calculations on quetiapine hemifumarate as a pharmaceutical compound for the treatment of schizophrenia}, journal = {Iranian chemical communication}, volume = {4}, number = {Issue 1, pp. 1-132, Serial No. 10}, pages = {123-132}, year = {2016}, publisher = {}, issn = {2423-4958}, eissn = {2345-4806}, doi = {}, abstract = {In this work, the optimization calculations were carried out on quetiapine hemifumarat, 4, and its analogues, 1-5. These calculations were carried out using the B3LYP/6-31G(d) level of theory. The DFT calculations clarified a boat structure for dibenzothiazepine moiety of the molecule which piperazine moiety has a chair conformation. Thermal energies (E), enthalpies (H), and free energies (G) of quetiapine and its analogues, 1-5 were calculated at the B3LYP/6-31G(d) level. The chemical hardness (η), chemical potential (μ), dipole moment (D), electrophilicity (ω) and the maximum amount of electronic charge, ΔNmax, were determined. Some molecular properties for quantitative structure activity relationships (QSAR) were investigated.}, keywords = {DFT calculation,Quetiapine hemifumarate,Pharmaceutical,QSAR}, url = {https://icc.journals.pnu.ac.ir/article_1890.html}, eprint = {https://icc.journals.pnu.ac.ir/article_1890_e3da7e89ec0d8ac5bd508c30e5605f16.pdf} }