2024-03-19T10:04:32Z
https://icc.journals.pnu.ac.ir/?_action=export&rf=summon&issue=466
Iranian chemical communication
2423-4958
2423-4958
2017
5
Issue 1, pp. 1-120, Serial No. 14
Synthesis and characterization of new (2E,2'E)-3,3'-(((3-hydroxypropane-1,2-diyl)bis(oxy))bis (2,1-phenylene))bis(1-phenylprop-2-en-1-one) and its transformation into 2,3-bis(2-(1,3-diphenyl-4,5-dihydro-1H-pyrazol-5-yl)phenoxy)propan-1-ol
Alireza
Banaei
Soheyla
Karimi
Somayeh
Minaei
Eslam
Pourbasheer
In this paper, new (2E, 2'E)-3, 3'-(((3- hydroxypropane-1, 2-diyl) bis (oxy)) bis (2, 1-phenylene)) bis (1-phenylprop-2-en-1-one) (2a) was prepared in good yield by condensation reaction of acetophenone with bisaldehyde (1a) in ethanolic NaOH solutions at room temperature. The (2E, 2'E)-3, 3'-(((3- hydroxypropane-1, 2-diyl) bis (oxy)) bis (2, 1-phenylene)) bis (1-phenylprop-2-en-1-one) (2a) was immediately reacted with phenyl hydrazine under refluxing conditions in the presence of potassium hydroxide to obtain the corresponding 2, 3-bis (2-(1, 3-diphenyl-4, 5-dihydro-1H-pyrazol-5-yl) phenoxy) propan-1-ol (3a). The newly synthesized compounds confirmed by melting point and TLC and their structure were established by various analytical techniques such as IR, 1H-NMR, 13C-NMR and elemental analysis.
Synthesis
bischalcone
bispyrazoline
bisaldehyde
2017
01
01
1
6
https://icc.journals.pnu.ac.ir/article_2250_5ee93fad306b4de766e0329144ec5ca4.pdf
Iranian chemical communication
2423-4958
2423-4958
2017
5
Issue 1, pp. 1-120, Serial No. 14
lactic acid extraction from aqueous solutions with 2-Ethyl-1-hexanol by using experimental liquid-liquid equilibrium data at T=298.2K and atmospheric pressure
Hossein
Ghanadzadeh
Ali
Ghanadzadeh
Behnam
Hosseini nia
Adel
Eftekhari
Liquid-Liquid equilibrium data for the (water + Lactic acid + 2-ethy-1-hexanol) ternary system in T=298.2K and P=1atm were determined and tie- lines related to equilibrium data has been drawn in the phases diagram . The reliability of the experimental tie-line data for this system was as confirmed by using the Hand and Othmer –Tobias correlations. The tie-line data were correlated by means of the UNIQUAC equation for this ternary system , The average root mean square deviation between the observed and calculated mass fractions was 0.66%. A comparison of the extracting capabilities of this solvent by 1-octanol was made with respect to distribution coefficients and separation factors bases. The results show that extraction of lactic acid from aqueous solutions by 2-Ethyl-1-hexanol is possible and 2-Ethyl-1-hexanol is more appropriate than the other octanol isomer.
LLE data
Lactic acid
2-Ethyl-1-hexanol
UNIQUAC model
2017
01
01
7
15
https://icc.journals.pnu.ac.ir/article_2443_5852f9491d8cc01c443d5e0e69dfddfc.pdf
Iranian chemical communication
2423-4958
2423-4958
2017
5
Issue 1, pp. 1-120, Serial No. 14
Fabrication and characterization of nanostructured TiO2 and turmeric spent incorporated polystyrene hybrid nano composites
Soleyman
Hosseinzadeh
Shahryar
Pashaei
Nazanin
Moludpoor
A series of polystyrene hybrid nanocomposites have been fabricated with varying amounts of TiO2 viz., 0, 0.5 and 1 % w/w along with 3% TS by in-situ polymerization method. The influence of surface modified TiO2 nanoparticles on the thermal properties of PS matrix was examined using thermogravimetry and differential scanning calorimetry. Thermal characteristics of the polystyrene/TS/TiO2 hybrid nanocomposites were evaluated by using differential scanning calorimetric (DSC), thermal analysis (DTA), thermogravimetric analysis (TGA) and dynamic mechanical thermal analysis (DMA). By comparison with the values obtained for the hybrid mixed composites, the thermal properties of 1wt. % TiO2 along with 3wt.% TS are increased. On the other hand, PS/TS/TiO2 nanocomposites have higher glass transition temperature and better thermal and thermo oxidative stability than the bare PS. The morphological behaviors of the prepared polystyrene/TS/TiO2 were analyzed using SEM.
Hybrid nanocomposites
turmeric spent
TiO2
DMA
thermogravimetric analysis
thermal degradation behavior
2017
01
01
16
27
https://icc.journals.pnu.ac.ir/article_2462_e5d438d50fc8bb22c1f4d6e147ccc238.pdf
Iranian chemical communication
2423-4958
2423-4958
2017
5
Issue 1, pp. 1-120, Serial No. 14
Energetics of Zn2+ adsorption in silicate MEL-type nanoporous material
Mehdi
Ghambarian
Zahra
Azizi
Mohammad
Ghashghaee
Density-functional-based and ab initio calculations were implemented at different computational levels to estimate the binding energy of Zn2+ ion adsorbed on the available sites of a silicate MEL-type adsorbent. B3LYP and MP2 were used in combination with the 6-31G*, 6-31+G*, LanL2DZ, 6-311+G*, and Def2-TZVP basis sets. The zinc cation was found to preferentially occupy the 6MR sites followed by the cage-like positions. Nevertheles, all of the available sites exhibited negative amounts for the Gibbs free energy and enthalpy of adsorption with the corresponding population-averaged values of –160.84 and –169.53 kcal/mol at the B3LYP/Def2-TZVP level. Overall, the B3LYP/LanL2DZ method illustrated the highest deviation from the others both in trends and absolute values of binding energy. While the absolute binding energy ranged from 131.23 to 230.79 kcal/mol over different sites, the population-averaged binding energies altered from 146.08 to 162.54 kcal/mol depending on the method employed.
zinc
silicalite-2
MEL-type nanoporous material
DFT
adsorption
binding energetics
2017
01
01
28
34
https://icc.journals.pnu.ac.ir/article_2464_e5e7a2131a57d1d45af6f687cc128947.pdf
Iranian chemical communication
2423-4958
2423-4958
2017
5
Issue 1, pp. 1-120, Serial No. 14
One-pot synthesis of 2-oxo-1,2,3,4-tetrahydropyrimidines using homogeneous catalyst under solvent-free conditions
Asadollah
Farhadi
Mohammad Ali
Takassi
Lila
Hejazi
The chemistry of 2-oxo-1,2,3,4-tetrahydropyrimidines began to develop toward the end of 1893 year, when the first representatives of this class compounds were reported by P. Biginelli. Despite prior reports of several really effective catalytic and non-catalytic approaches towards Biginelli-type products, an overwhelming number of new catalysts for the Biginelli reaction have been recently published. Most of the catalysts are somewhat exotic, expensive, harmful and even ineffective in the absence of acidic additives. This work reports on the preparation of 2-oxo-1,2,3,4-tetrahydropyrimidines using the NaF as catalyst. One-pot condensation reactions were carried out for various aryl aldehydes, ethyl acetoacetate, acetyl acetone and urea under solvent-free conditions at 100 °C and afforded the target molecules in good to excellent yields. The advantages of this method are high yield of product, short reaction time, and separation of this catalyst is very comfortable. Furthermore, according to the experimental data, we have proposed the suitable mechanism.
Solvent-free NaF
catalyst
Biginelli-type products conditions
Biginelli reaction
2017
01
01
35
41
https://icc.journals.pnu.ac.ir/article_2465_7832f32182454394a228a1ea76b3e414.pdf
Iranian chemical communication
2423-4958
2423-4958
2017
5
Issue 1, pp. 1-120, Serial No. 14
A cheap and an efficient electrode for electrocatalytic oxidation of methanol with nickel particles dispersed into sodium dodecyl sulfate modified carbon paste electrode
Banafsheh
Norouzi
A sodium dodecyl sulfate modified carbon paste electrode (SDS/CPE) was developed in this work based on the surface modification method. The modified electrode was prepared by immersing SDS/CPE in a nickel nitrate solution. This electrode showed a strong accumulation ability toward nickel ions. Then modified electrode was conditioned by potential recycling in a potential range of 0.2–0.8 V (vs. Ag/AgCl/KCl) by cyclic voltammetry in alkaline medium. The results showed that the Ni/SDS on the electrode behaves as an efficient catalyst for the electrooxidation of methanol in alkaline medium via Ni (III) species formed on the electrode. Moreover, the effects of various parameters such as SDS concentration, methanol concentration, NaOH concentration and nickel nitrate concentration on the electrooxidation of methanol have also been investigated.
electrocatalytic oxidation
methanol
nickel
Modified Electrode
SDS
2017
01
01
42
51
https://icc.journals.pnu.ac.ir/article_2511_e16cbc6af3ebdecfb315b535dcd9db79.pdf
Iranian chemical communication
2423-4958
2423-4958
2017
5
Issue 1, pp. 1-120, Serial No. 14
Isoquinoline promoted Synthesis of alkyl 2-(1-alkyl-5-oxo-3-phenyl-2-thioxotetrahydro-4H-imidazol-4-yliden) acetate derivatives
Rahimeh
Hajinasiri
Sanaz
Baravardeh
Sobhan
Rezayati
Derivatives of thiazolidinone ring systems are known to act as anti-HIV infections , analgesic, anti-bacterial, anti-convulsant, anti parasitic, potential anti-inflammatory and herbicidal agents. Due biological activities of thiazolidinones ring, several methods for their synthesis have been illustrated in literature. Imidazolidine-2-thiones were synthesized by the oxidative cyclization of 1-benzoyl-3-aryl-thioureas with bromine and enolizable carbonyl compounds in the presence of excess triethylamine . A suitable method for the synthesis of fused thiazoles were described from the reaction of aroylphenyl thioureas with π-acceptor quinones. An efficient and one-pot method for the synthesis alkyl 2-(1-alkyl-5-oxo-3-phenyl-2-thioxotetrahydro-4H-imidazol-4-yliden) acetate derivatives via simple reaction between isoquinoline, dialkyl acetylenedicarboxylate and benzyl phenylthiourea under solvent-free conditions without using any additional catalyst, is described. The mild reaction conditions and good yields and exhibit the synthetic advantage of this method. Also this method is environmentally friendly.
Isoquinoline
solvent-free
benzyl phenylthiourea
imidazole
green chemistry
2017
01
01
52
57
https://icc.journals.pnu.ac.ir/article_2529_c761b6e7136ee67eb88feb54c8f507ee.pdf
Iranian chemical communication
2423-4958
2423-4958
2017
5
Issue 1, pp. 1-120, Serial No. 14
Highly efficient and rapid synthesis of diverse hydantoin derivatives using nano-ordered ZnO catalyst under mechanochemical ball milling
Bozorg
Maddah
A mild and efficient one-pot three-component and environmentally benign approach for the synthesis of a wide range of hydantoin annulated derivatives has been described. A multi-component reaction between a carbonyl compounds (ketone or aldehyde), potassium cyanide and ammonium carbonate (as cyanating agent and amine source, respectively leads to the formation of hydantoins. The proposed optimized reaction conditions ,i.e. solvent-free conditions under ambient temperature in the presence of low amount of ZnOnano-catalyst, were very efficient resulting in the formation of the desired products with good to excellent yields. Furthermore, the presented methodology is in accord with green chemistry principles.Keywords: Bucherer-Bergs; hydantoin derivatives; multicomponent reactions (MCRs); green chemistry.
Bucherer-Bergs
hydantoin derivatives
multicomponent reactions (MCRs)
green chemistry
2017
01
01
58
66
https://icc.journals.pnu.ac.ir/article_2530_3e96b4015c850b1c17f598a28d20baba.pdf
Iranian chemical communication
2423-4958
2423-4958
2017
5
Issue 1, pp. 1-120, Serial No. 14
Theoretical insights of magnetizability and solvent effect on the electronic properties of CoB8- molecule
Reza
Ghiasi
Amir Hossein
Hakimiounb
Equilibrium geometry, electronic structures, and vibrational modes of CoB8- were investigated in the PBEPBE/6-311+G(d,p) level of theory. The nucleus independent chemical shift (NICS) analysis and magnetizability values were used for studying of aromaticity in CoB8-. The effects of different solvents on the structure and frontier orbital energies were calculated using the polarizable continuum model (PCM). Quantum theory of atoms in molecules (QTAIM) was used for analysis of Co-B and BB bonds.Geometry optimization was performed using Perdew, Burke and Ernzerhof exchange functional and the gradient-corrected correlation functional of Perdew, Burke and Ernzerhof (PBEPBE) , and frequency calculation is done to confirm the status of the potential energy minimum.
Boron wheel molecules
solvent effect
magnetizability
QTAIM analysis
molecular orbital analysis
2017
01
01
67
78
https://icc.journals.pnu.ac.ir/article_2531_ab35bea6f9d8b4143d920c75cde615c5.pdf
Iranian chemical communication
2423-4958
2423-4958
2017
5
Issue 1, pp. 1-120, Serial No. 14
Quantitative structure-activity relationship (QSAR) study of CCR2b receptor inhibitors using SW-MLR and GA-MLR approaches
Mehdi
Nekoei
In this paper, the quantitative structure activity-relationship (QSAR) of the CCR2b receptor inhibitors was scrutinized. Firstly, the molecular descriptors were calculated using the Dragon package. Then, the stepwise multiple linear regressions (SW-MLR) and the genetic algorithm multiple linear regressions (GA-MLR) variable selection methods were subsequently employed to select and implement the prominent descriptors having the most significant contributions to the activities of the molecules. A combined data set including numerical values of inhibition activity data (IC50) of 103 CCR2b receptor derivatives was adopted for our simulations. This study revealed that both SW-MLR and GA-MLR methods consisted of six molecular descriptors. The adopted descriptors belong to topological, charge, RDF and atom-centered fragments classes. A comparison of results by the two methodologies indicated the superiority of GA-MLR over the SW-MLR method. The authenticity of the proposed model (GA-MLR) was further confirmed using the cross-validation, validation through an external test set and Y-randomization.
QSAR
CCR2b receptor inhibitors
Genetic algorithm (GA)
Stepwise (SW)
Multiple linear regression (MLR)
Molecular descriptor
2017
01
01
79
98
https://icc.journals.pnu.ac.ir/article_2546_401293a892e3146b1c124b61609e640a.pdf
Iranian chemical communication
2423-4958
2423-4958
2017
5
Issue 1, pp. 1-120, Serial No. 14
Liquid phase bromination of phenols over silicotungstic acid immobilized on nickel oxide nanoparticles
Abbas
Mirzaie
Ahmad
Afzalinia
Tahereh
Musabeygi
Heteropoly acid promoted nanoparticle of nickel oxide samples were prepared by sol-gel method using heteropoly acids. Prepared composite was characterized by XRD, FT-IR and ICP technique. In this work, we have reported bromination of phenol, its derivatives and some aromatic compounds. The liquid phase bromination of phenol was Performed using heteropoly acids immobilized nanoparticle of nickel oxide as catalyst, KBr as brominating agent and hydrogen peroxide as an oxidant in acetonitrile at room temperature. The reaction proceeds through the formation of Br+ (bromonium ion), which attacks the phenol ring forming different brominated products. Prepared catalyst can be used several times without a significant decline in catalytic activity.
Silicotungstic acid
bromination
phenol
sol-gel
2017
01
01
99
104
https://icc.journals.pnu.ac.ir/article_2569_8b0d2a503d7204cc39e90c6ce894cd7d.pdf
Iranian chemical communication
2423-4958
2423-4958
2017
5
Issue 1, pp. 1-120, Serial No. 14
Indium chloride (InCl3) catalysed domino protocol for the regioselective synthesis of highly functionalized pyranopyrazoles under mild conditions
Hemant
Chavan
Datta
Survase
Sakharam
Dongare
Vasant
Helavi
Shreeram
Ganapure
Regioselective synthesis of highly functionalized pyranopyrazoles was achieved in excellent yield from phenyl pyrazolone, substituted aromatic aldehyde with nitroketene-N,S-acetal in the presence of indium trichloride as a versatile catalyst under reflux condition in ethanol-water mixture. All reactions preceeded within a short period of time with excellent purity. All of the synthesized compounds were identified by IR, 1H NMR, 13C NMR and mass spectroscopy. Quantitative yields, inexpensive and environmentally friendly solvent system and simple work-up procedure are the attractive features of the present method. It is thus enviro-economic method without producing hazardous wastes. The formed pyranopyrazoles might find to possess important biological and pharmaceutical applications.
Pyranopyrazole
acetal chemistry
multicomponent
indium trichloride
2017
01
01
105
114
https://icc.journals.pnu.ac.ir/article_2637_1e630be1dd8fdab016d9bdf211f938f6.pdf
Iranian chemical communication
2423-4958
2423-4958
2017
5
Issue 1, pp. 1-120, Serial No. 14
Tetra-N-Butyl ammonium hydroxide mediated one-pot synthesis of pyrano [2, 3-d] pyrimidinone derivatives
Vivekanand
Jadhav
Mohasim
M. Patel
Tetra-N-Butyl Ammonium Hydroxide was used as a catalyst for one-pot, three component condensation reactions consisting of aromatic aldehydes, malononitrile and barbituric acid in ethanol:water solvent system at 60oC. Current method has major advantages like mild reaction conditions with simple operation, high yields, by using a less toxic and lower costlier catalyst.In conclusion, we have explored nicely the synthetic utility of TBAOH as a commercially available, efficient, mild, straightforward, simple, environmentally and economically friendly organo-basic catalyst for the synthesis of diverse Pyrano[2,3-d]pyrimidinone derivtives. Thus we have developed a novel, simple and highly efficient one potmulticomponent reaction protocol for the synthesis of Pyrano[2,3-d]pyrimidinone derivtives in ethanol:water solvent system.
Barbituric acid
malononitrile
aromatic aldehyde
tetra-N-butyl ammonium hydroxide
2017
01
01
115
120
https://icc.journals.pnu.ac.ir/article_3110_cce32c5914b8796770496561e3cf3a54.pdf