Number 37 Volume 11

Open Access Article

1 - Theoretical study of the doping effects of iron and titanium atoms on the adsorption behavior of carbon nanosheet
Sara Ahmadi Hossein Raanaei Saeed Zarei

In this research, the electronic structure and distribution of graphene nanosheets after replacing iron and titanium atoms with a carbon atom in graphene nanosheet has been investigated using density functional theory. After optimization at the level of B3LYP/lanl2dz th More

In this research, the electronic structure and distribution of graphene nanosheets after replacing iron and titanium atoms with a carbon atom in graphene nanosheet has been investigated using density functional theory. After optimization at the level of B3LYP/lanl2dz theory, it was found that the replacement of iron and titanium atoms reduces the bandgap in graphene nanosheets. This reduction is greater for iron atoms than titanium. On the other hand, the calculated thermodynamic properties for these systems (negative enthalpy values) indicate that the reaction is exothermic. In addition, graphene nanosheets with a doped iron atom with a hardness of 0.0055 has the lowest hardness and therefore the highest reactivity compared to nanosheet with doped titanium atom with a chemical hardness of 0.0620. Manuscript profile

Open Access Article

2 - Chemical composition of the essential oil obtained with hydrodistillation and head space solid phase micro extraction of the Prangos uloptera DC. From IRAN by spectroscopic manner GC AND GC/MS
Jafar Izadi Nia

Chemical composition of the essential oil obtained with hydrodistillation and head space solid phase micro extraction of the Prangos uloptera DC. From IRAN by spectroscopic manner GC AND GC/MSIn this research prangos ulopetra DC. collected from Miami shahrood aria. the More

Chemical composition of the essential oil obtained with hydrodistillation and head space solid phase micro extraction of the Prangos uloptera DC. From IRAN by spectroscopic manner GC AND GC/MSIn this research prangos ulopetra DC. collected from Miami shahrood aria. the essential of the plant obtained with hydrodistillation and HS-SPME instrument. Analysis essential oil obtained by two manner, with GC and GC/MC showed that 2-metheyl Benzoaldehyd(11/37%), α-Pinene (10/03%) ، β-Phellandrene (9/74%) Sabinene(9/04%) E-β-Ocimene(8/90%) octane(8/81%) γ- Terpinen(6/82%) Allo-Ocimene (6/76%) were the main component of the oil obtained with Hydrodistillation.α -Pinene(20/43%), 1 (1-propynyl) cyclohexene(13/52%), sabinene(12/31%), β-Phellandrene (11/49%), E-β-Ocimene (6/76%) were the main component in the oil obtained with head space solid phase micro extraction Manuscript profile

Open Access Article

3 - Structural study of a new copper complex using experimental method and quantum calculations and its application in the synthesis of pyranopyrimidines as catalyst
sadegh allameh Raheleh Omidinia S. Ali Beyramabadi Ali Morsali Mehdi pordel

Abstract Piranopirimidine deivatives have the structure like uracil and Some of them have biological and medicinal activities. In this research for the first time, a simple, efficient and environmentally friendly method for the synthesis of a number of pyrano[2,3-d]pyri More

Abstract Piranopirimidine deivatives have the structure like uracil and Some of them have biological and medicinal activities. In this research for the first time, a simple, efficient and environmentally friendly method for the synthesis of a number of pyrano[2,3-d]pyrimidines using a new copper(II) complex based on vitamin B6-derived Schiff base Has been reported. A number of methods reported for the synthesis of these compounds have many disadvantages such as long reaction time, low yield and drastic reaction conditions. This three-component synthesis includes condensation of barbituric acid, malononitrile, and aromatic aldehydes. The Schiff base that used as ligand to prepare the catalyst in this reaction has four differrent tautomers, and quantum calculations showed that the OHOH tautomer in the methanol solvent was more stable tha the others and the copper complex is based on this tautomer. Manuscript profile

Open Access Article

4 - Green Synthesis of iron nanoparticles using peppermint extract and spectroscopic application in characterization and evaluation of its antioxidant properties
Seyed Hashem Akhlaghi ابوالفضل موسوی محمد مهرشاد

In this study, leaf extracts were used to synthesize green nanoparticles of iron nanoparticles. Antioxidant properties of leaf extracts and extracts containing nano-iron particles were determined. Structural study of iron nanoparticles was performed using scanning elect More

In this study, leaf extracts were used to synthesize green nanoparticles of iron nanoparticles. Antioxidant properties of leaf extracts and extracts containing nano-iron particles were determined. Structural study of iron nanoparticles was performed using scanning electron microscopy. The formation of iron nanoparticles was confirmed by changing the color of the solution from yellow to brown. Antioxidant properties were observed in both leaf-containing extract and iron-containing extract of iron nanoparticles, and the addition of iron nanoparticles increased the antioxidant properties of peppermint. Structural analysis of iron nanoparticles using scanning electron microscopy showed that the shape of the particles is spherical and its average dimensions are 80-70 nm. Manuscript profile

Open Access Article

5 - DFT investigation of chitosan nanoparticle as hydroxyurea nanocarrier
Ali Morsali Hossein Harati Mohammad Reza Bozorgmehr Safar Ali Beyramabadi

Chitosan nanoparticles are widely used in anticancer drug delivery systems due to their unique properties. Ten various structures (CS/HU1-10) were optimized to study the interaction between hydroxyurea (HU) and chitosan nanoparticles (CS). The binding energies were eval More

Chitosan nanoparticles are widely used in anticancer drug delivery systems due to their unique properties. Ten various structures (CS/HU1-10) were optimized to study the interaction between hydroxyurea (HU) and chitosan nanoparticles (CS). The binding energies were evaluated using B3LYP and M06-2X levels to consider dispersion corrections. Appropriate values of binding energy indicate high drug loading due to the formation of multiple hydrogen bonds between HU and CS. Examination of quantum molecular descriptors revealed that HU does not undergo much change in its electronic structure in the drug delivery system, which is a great advantage. Calculation of binding energies showed that the most stable structures (CS/HU5 and CS/HU7) play a major role in this drug delivery system due to the formation of hydrogen bonds. Manuscript profile

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