Physical chemistry
Molecular docking studies on xanthohumol derivatives as novel ‎anticancer agents ‎

Mohsen Oftadeh; Masood Fereidoonnezhad; Mina Aliyan; Fariba Aliyan

Volume 7, Issue 4. pp. 230-306, Serial No. 25 , October 2019, , Pages 272-284

https://doi.org/10.30473/icc.2019.43933.1507

Abstract
  A set of Xanthohumol derivatives were selected and molecular docking studies of these ‎compounds on thioredoxin reductase were conducted. Based on new structural patterns using in ‎silico-screening study, new potent lead compounds were designed. The results due to validated ‎docking protocols ...  Read More

Molecular docking studies on xanthohumol derivatives as novel ‎anticancer agents ‎


Physical chemistry
Preparation and evaluation of some newly liquid crystal as antioxidant for base stocks

Ashraf M Ashmawy; Maher I Nessim; Doaa I Osman; El Sayed M Elnaggar

Volume 7, Issue 3, pp. 160-229, Serial No. 24 , July 2019, , Pages 196-205

https://doi.org/10.30473/icc.2018.4825

Abstract
  Four liquid crystal compounds of the form, 2-Sec-butyl-4-[(4-x-phenyl) diazenyl) phenyl-4-(octadecyloxy] benzoate symbolized as I18a, I18b, I18c and I18d were prepared in which the substituent (X) was taken CH3O-, CH3-, Br- and -NO2 respectively. Characterization of prepared compounds is done using FT-IR, ...  Read More

Preparation and evaluation of some newly liquid crystal as antioxidant for base stocks


Physical chemistry
The theoretical study of adsorption of HCN gas on the surface of pristine, Ge, P and GeP-doped (4, 4) armchair BNNTs

Mahdi Rezaei Sameti; Fateme Ataeifar

Volume 6, Issue 3, pp. 218-324, Serial No. 20 , July 2018, , Pages 280-292

Abstract
  In this research, the effects of HCN adsorption on the surface of the pristine, Ge, P, and GeP doped boron nitride nanotube (BNNTs) are investigated by using density function theory at the B3LYP/6–31G(d, p) level of theory. At the first step, we consider different configurations for adsorbing HCN ...  Read More

The theoretical study of adsorption of HCN gas on the surface of pristine, Ge, P and GeP-doped (4, 4) armchair BNNTs


Physical chemistry
Volumetric properties of high temperature, high pressure supercritical fluids from improved van der Waals equation of state

Ahmad Razavizadeh; Fahimeh Alirezapoor

Volume 6, Issue 2, pp. 109-217, Serial No. 19 , April 2018, , Pages 209-217

Abstract
  In the present work, a modified equation of state has been presented for the calculation of volumetric properties of supercritical fluids. The equation of state is van der Waals basis with temperature and density-dependent parameters. This equation of state has been applied for predicting the volumetric ...  Read More

Volumetric properties of high temperature, high pressure supercritical fluids from improved van der Waals equation of state


Physical chemistry
A spectroscopic study on Calf thymus DNA binding properties of nickel (II) complex with imidazole derivatives of 1,10-phenanthroline ligand

Alireza Amini khouzani; Nasrin Sohrabi; Nahid Rasouli; Mahboube Eslami Moghadam

Volume 6, Issue 1, pp. 1-108, Serial No. 18 , January 2018, , Pages 30-38

Abstract
  In this study, a nickel (II) complex with 1,10-phenanthroline based ligand, [Ni(FIP)2](OAC)2 (1) with FIP = 2-(Furan-2-yl)-1H-Imidazole[4,5-f][1,10] phenanthroline as ligand was synthesized and characterized by spectroscopic methods and elemental analysis. The interaction of [Ni(FIP)2](OAC)2 (1) with ...  Read More

A spectroscopic study on Calf thymus DNA binding properties of nickel (II) complex with imidazole derivatives of 1,10-phenanthroline ligand


Physical chemistry
Phase transfer catalyzed reaction of disodium salt of 1,3-dihydroxybenzene with propargyl bromide in solid-liquid biphasic condition

Venugopal Rajendran; Varathan Selvaraj; Pachaiyappan Abimannan

Volume 6, Issue 1, pp. 1-108, Serial No. 18 , January 2018, , Pages 55-61

Abstract
  The present work describes, the reaction between disodium salt of 1,3-dihydroxybenzene (in situ formation) and propargyl bromide was carried out in a solid-liquid biphasic phase transfer catalytic system at 50°C. Higher selectivity of the bis-derivative (1,3-bis(prop-2-ynyloxy)benzene) was obtained ...  Read More

Phase transfer catalyzed reaction of disodium salt of 1,3-dihydroxybenzene with propargyl bromide in solid-liquid biphasic condition


Physical chemistry
A theoretical study on quadrupole coupling parameters of HRPII Protein modeled as 310-helix & α-helix structures

Fatemeh Elmi; Nasser Hadipour

Volume 5, Issue 4, pp. 364-493, Serial No. 17 , October 2017, , Pages 372-380

Abstract
  A fragment of Histidine rich protein II (HRP II 215-236) was investigated by 14N and 17O electric field gradient, EFG, tensor calculations using DFT. This study is intended to explore the differences between 310-helix and α-helix of HRPII both in the gas phase and in solution. To achieve the aims, ...  Read More

A theoretical study on quadrupole coupling parameters of HRPII Protein modeled as 310-helix & α-helix structures


Physical chemistry
Ultrasound assisted dichlorocarbene addition to 1,3-bis(allyloxy)-5-methylbenzene under biphasic condition: A kinetic study

Venugopal Rajendran; Varathan Selvaraj; Kuppusamy Harikumar

Volume 5, Issue 4, pp. 364-493, Serial No. 17 , October 2017, , Pages 381-396

Abstract
  A new multi-site phase-transfer catalyst (MPTC), viz., N,N’-dioctyl-4,4’-bipyridium dibromide containing bi-site was prepared and proved by FT-IR, 1H NMR, 13C NMR, mass and elemental analysis. The enhancement of C-N+ peak intensity at 1179 cm−1 noticed in FT-IR, the agreement of m/z ...  Read More

Ultrasound assisted dichlorocarbene addition to 1,3-bis(allyloxy)-5-methylbenzene under biphasic condition: A kinetic study


Physical chemistry
Application of the extended solvation theory to study the interaction of β-CD with interpolymer of PEO and PAA

Bahman Vasheghani Farahani; Golamreza Rezaei Behbahani; Monir Shalbafan

Volume 5, Issue 3, pp. 237-363, Serial No. 16 , July 2017, , Pages 286-292

Abstract
  Thermodynamic study on the interaction of β-CD with poly ethylene oxide and poly acrylic acid was performed by isothermal titration calorimetry at 298K. when β-CD is added to the interpolymer complex, competition is created between host-guest and Hydrogen bond. Enthalpy of interaction between ...  Read More

Application of the extended solvation theory to study the interaction of β-CD with interpolymer of PEO and PAA


Physical chemistry
Theoretical study on the mechanism of stable phosphorus ylides derived from 5-aminoindazole in the presence of different dialkyl acetyelenedicarboxylates

Mohammad Zakarianezhad; Motahare Shool

Volume 5, Issue 3, pp. 237-363, Serial No. 16 , July 2017, , Pages 301-307

Abstract
  In the recent work, the reaction mechanism between triphenylphosphine 1, dialkyl acetylenedicarboxylates 2 in the presence of NH-acid, such as 5-aminoindazole 3 were investigated theoretically. Quantum mechanical studies were performed for evaluation of potential energy surfaces of all structures participated ...  Read More

Theoretical study on the mechanism of stable phosphorus ylides derived from 5-aminoindazole in the presence of different dialkyl acetyelenedicarboxylates


Physical chemistry
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

Volume 5, Issue 1, pp. 1-120, Serial No. 14 , January 2017, , Pages 7-15

Abstract
  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 ...  Read More

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


Physical chemistry
Energetics of Zn2+ adsorption in silicate MEL-type nanoporous material

Mehdi Ghambarian; Zahra Azizi; Mohammad Ghashghaee

Volume 5, Issue 1, pp. 1-120, Serial No. 14 , January 2017, , Pages 28-34

Abstract
  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 ...  Read More

Energetics of Zn2+ adsorption in silicate MEL-type nanoporous material


Physical chemistry
Experimental study of the effect of undoped ZnO, Fe and Mn doped ZnO nanostructures and the electrochemical response of the nanostructured modified carbon paste electrode toward Levodopa

Bahram Hosseini nia; Azam Anaraki Firooz; Masoumeh Ghalkhani; Javad Beheshtian

Volume 4, Issue 4, pp. 359-490, Serial No. 13 , October 2016, , Pages 483-492

Abstract
  In this study, undoped ZnO and doped with Fe and Mn nanostructures were synthesized by hydrothermal method. The morphology of nanostructures was characterized by Scanning Electron Microscope. The electrochemical response of the carbon paste electrode modified with nanoparticles of ZnO and also ZnO doped ...  Read More

Experimental study of the effect of undoped ZnO, Fe and Mn doped ZnO nanostructures and the electrochemical response of the nanostructured modified carbon paste electrode toward Levodopa


Physical chemistry
Physico-chemical features of Aqueous extract of acanthophyllum laxiusculum roots from natural steppe habitats of Iran: Evaluating surface activity and thermal behavior of partially purified extract

Hajar Soltaninejad; Zahra Madadi; Tayebe Bagheri Lotfabad; Atefeh Pirani; Negissa Ebadipour

Volume 4, Issue 3, pp. 236-358, Serial No. 12 , July 2016, , Pages 236-244

Abstract
  Acanthophyllum laxiusculum is one of the most widely distributed species of the genus in Iran that flourishes in steppe and mountainous regions of the country. In the present study, water-soluble content of A. laxiusculum roots was extracted by boiling water and further successively purified partially ...  Read More

Physico-chemical features of Aqueous extract of acanthophyllum laxiusculum roots from natural steppe habitats of Iran: Evaluating surface activity and thermal behavior of partially purified extract


Physical chemistry
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 , January 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


Physical chemistry
Performance of polyaniline/manganese oxide-MWCNT Nanocomposites as Supercapacitors

Mir Ghasem Hosseini; Elham Shahryari

Volume 4, Issue 1, pp. 1-132, Serial No. 10 , January 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


Physical chemistry
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 , January 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


Physical chemistry
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 , January 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


Physical chemistry
Determination of the absolute redox potential of methyldopa: experimental and simulation methodes

Reza Samimi Shalamzari; Simin Mansouri; Akram Eghbali

Volume 3, Issue 4, pp. 283-387, Serial No. 9 , October 2015, , Pages 348-355

Abstract
  The conditional formal potential, E°′of Methyldopa has been studied by cyclic voltammetry at the surface of activated glassy carbon electrode (AGCE) as the working electrode in different pH phosphate buffered solutions. The experimental Standard redox potential, E°′, of Methyldopa ...  Read More

Determination of the absolute redox potential of methyldopa: experimental and simulation methodes


Physical chemistry
Synthesis, Characterization and interaction Studies of 1-(3-bromophenyl azo) 2,7-dihydroxy naphthalene, (BPADHN) with calf thymus deoxy ribo nucleic acid (ct-DNA)

Nasrin Sohrabi; Maryam Dookheh

Volume 3, Issue 3, pp. 180-282,Serial No. 8 , July 2015, , Pages 254-265

Abstract
  In this study at first , an azo dye, 2,7- naphthalenediol, 2-[(4-Bromophenyl)azo (BPAND) as a ligand has been synthesized by addition of p-Bromoaniline to the modified montomorillonite K10 clay. This ligand was characterized using 1H-NMR, UV-Vis and IR spectroscopies. Subsequently, its interaction with ...  Read More

Synthesis, Characterization and interaction Studies of 1-(3-bromophenyl azo) 2,7-dihydroxy naphthalene, (BPADHN) with calf thymus deoxy ribo nucleic acid (ct-DNA)


Analytical chemistry
Electrosynthesis and optical modeling of ZnO nanostructures

Narges Ajami; Ali Ehsani; Ferydon Babaei; Ashraf Heidaripour

Volume 3, Issue 2, pp. 72-147, Serial No. 7 , April 2015, , Pages 72-77

Abstract
  Optical modeling was applied for obtaining absorbance spectra and band gap values for different morphology of ZnO semiconductor. In optical modeling, the relative permittivity scalars of zinc oxide coral like nanorods were calculated using the Bruggeman homogenization formalism. ZnO nano rods (ZONRs) ...  Read More

Electrosynthesis and optical modeling of ZnO nanostructures


Inorganic chemistry
Zinc oxide nano-crystals assisted for carbon dioxide gas sensing; prepared by solvothermal and sonochemical methods

Mahdieh Ghobadifard; Qasem Maleki; Mostafa Khelghati; Ehsan Zamani; Saeid Farhadi; Alireza Aslani

Volume 3, Issue 1, pp. 1-71, Serial No.6 , January 2015, , Pages 26-40

Abstract
  ZnO nanostructures of different methods and sizes were grown in a controlled manner using a simple hydrothermal and sonochemical technique. Controlling the content of concentration and temperature of the reaction mixture, spherical nanoparticles ZnO structures could be synthesized at temperatures 100-150 ...  Read More

Zinc oxide nano-crystals assisted for carbon dioxide gas sensing; prepared by solvothermal and sonochemical methods


Analytical chemistry
The effect of time and temperature on the growth and morphology of cupper oxide nanostructures

Mohamad Mohsen Momeni; Mohadesah Hakimiyan; Ali Kazempoor; Mahboubeh Mirhosseini; Zohre Nazari; Seyed Mostafa Mirhoseini; Hadi Kargar

Volume 3, Issue 1, pp. 1-71, Serial No.6 , January 2015, , Pages 41-47

Abstract
  Cupper Oxide structures with a variety of novel morphologies are synthesized using cupper foil as substrate via a solution route. The structure, morphology and phase of the as-synthesized nanostructures are analyzed by various techniques. SEM images show gradual development of hierarchical structures ...  Read More

The effect of time and temperature on the growth and morphology of cupper oxide nanostructures


Physical chemistry
DFT study of dimers of dimethyl sulfoxide in gas phase

Reza Fazaeli; Mohammad Solimannejad

Volume 2, Issue 4, pp. 236-325, Serial No. 5 , October 2014, , Pages 244-254

Abstract
  Density functional (DFT) calculations at M05-2x/aug-cc-pVDZ level were used to analyze the interactions between dimethyl sulfoxide (DMSO) dimers. The structures obtained have been analyzed with the Atoms in Molecules (AIMs) and Natural Bond Orbital (NBO) methodologies. Four minima were located on the ...  Read More

DFT study of dimers of dimethyl sulfoxide in gas phase


Physical chemistry
Characterization of intermolecular interaction between Cl2 and HX (X=F, Cl and Br): An ab initio, DFT, NBO and AIM study

Morteza Vatanparast; Nabi Javadi; Rasoul Pourtaghavi Talemi; Elahe Parvini

Volume 2, Issue 4, pp. 236-325, Serial No. 5 , October 2014, , Pages 316-325

Abstract
  The character of the intermolecular interactions in Cl2-HX (X =F, Cl and Br) complexes has been investigated by means of the second-order Möller–Plesset perturbation theory (MP2) and the density functional theory (DFT) calculations. The results show that there are two types of lowest interaction ...  Read More

Characterization of intermolecular interaction between Cl2 and HX (X=F, Cl and Br): An ab initio, DFT, NBO and AIM study