Original Research Article Physical chemistry
1. The effects of F2 adsorption on NMR parameters of undoped and 3C-doped (8, 0) zigzag BPNTs

Mahdi Rezaei Sameti; Etrat alsadat Dadfar

Volume 4, Issue 1, pp. 1-132, Serial No. 10 , Winter 2016, Pages 1-12

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 ...  Read More

The effects of F2 adsorption on NMR parameters of undoped and 3C-doped (8, 0) zigzag BPNTs


Original Research Article Organic chemistry
2. 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

Saeid Azimi; Marziyeh Hariri

Volume 4, Issue 1, pp. 1-132, Serial No. 10 , Winter 2016, Pages 13-20

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, ...  Read More

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


Original Research Article Analytical chemistry
3. 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

Meysam Sadeghi; Sina Yekta

Volume 4, Issue 1, pp. 1-132, Serial No. 10 , Winter 2016, Pages 21-41

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 ...  Read More

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


Original Research Article Organic chemistry
4. 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

Ali Jafari; Ali Ramazani; Sang Woo Joo; Yavar Ahmadi; Fariba Sadri; Pegah Azimzadeh Asiabi

Volume 4, Issue 1, pp. 1-132, Serial No. 10 , Winter 2016, Pages 42-56

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. ...  Read More

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


Original Research Article Organic chemistry
5. An efficient one-Pot green synthesis of 4H-Benzo[b]pyrans using guanidinium chloride as polyfunctional organocatalyst

Mahdieh Sadeghpour

Volume 4, Issue 1, pp. 1-132, Serial No. 10 , Winter 2016, Pages 57-66

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 ...  Read More

An efficient one-Pot green synthesis of 4H-Benzo[b]pyrans using guanidinium chloride as polyfunctional organocatalyst


Original Research Article Physical chemistry
6. Performance of polyaniline/manganese oxide-MWCNT Nanocomposites as Supercapacitors

Mir Ghasem Hosseini; Elham Shahryari

Volume 4, Issue 1, pp. 1-132, Serial No. 10 , Winter 2016, Pages 67-77

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 ...  Read More

Performance of polyaniline/manganese oxide-MWCNT Nanocomposites as Supercapacitors


Original Research Article Physical chemistry
7. A study on the comparison between thermodynamics and kinetics of reaction of the ozone and mercury, silver and gold

Vahid Moeini; Seyed Hojatollah Rahimi; Zohre Rakhsha

Volume 4, Issue 1, pp. 1-132, Serial No. 10 , Winter 2016, Pages 78-93

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 ...  Read More

A study on the comparison between thermodynamics and kinetics of reaction of the ozone and mercury, silver and gold


Original Research Article Organic chemistry
8. 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

Abdolkarim Zare; Mahshad Rezaei; Alireza Hasaninejad

Volume 4, Issue 1, pp. 1-132, Serial No. 10 , Winter 2016, Pages 94-101

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 ...  Read More

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


Original Research Article Nanochemistry
9. Preparation of Organo Nanoclay Incorporated Polyamide/ Melamine Cyanurate/Nanoclay Composites and Study on Thermal and Mechanical Behaviours

Shahryar Pashaei; Soleyman Hosseinzadeh

Volume 4, Issue 1, pp. 1-132, Serial No. 10 , Winter 2016, Pages 102-114

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 ...  Read More

Preparation of Organo Nanoclay Incorporated Polyamide/ Melamine Cyanurate/Nanoclay Composites and Study on Thermal and Mechanical Behaviours


Original Research Article Inorganic chemistry
10. Computational determination of character table and symmetry of fullerenes cage as C24 and C28

Mahboube Eslami Moghadam; Abdolghafar Abolhosseini Shahrnoy; Taghi Karimi; Satar Alyar

Volume 4, Issue 1, pp. 1-132, Serial No. 10 , Winter 2016, Pages 115-122

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. ‎ ...  Read More

Computational determination of character table and symmetry of fullerenes cage as C24 and C28


Original Research Article Physical chemistry
11. DFT calculations on quetiapine hemifumarate as a pharmaceutical compound for the treatment of schizophrenia

Esmaeil Vessally; Ali Jafari; Elaheh Ahmadi

Volume 4, Issue 1, pp. 1-132, Serial No. 10 , Winter 2016, Pages 123-132

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 ...  Read More

DFT calculations on quetiapine hemifumarate as a pharmaceutical compound for the treatment of schizophrenia