Physical chemistry
1. Theoretical study for evaluation of corrosion inhibition performance of two thiocarbohydrazide inhibitors

Sayyed Mostafa Habibi-Khorassani; Maryam Dehdab; Mahdieh Darijani

Volume 7, Issue 4. pp. 352-471, Serial No. 25 , Autumn 2019, , Pages 455-471

http://dx.doi.org/10.30473/icc.2019.28967.1351

Abstract
  Molecular dynamics (MD) simulation and Density functional theory (DFT) methods were applied to the two thiocarbohydrazides derivatives (T1 and T2) as corrosion inhibitors for carbon steel in aqueous phase. Experimental results have shown that the corrosion rate follows the below order: T1>T2. Quantum ...  Read More

Theoretical study for evaluation of corrosion inhibition performance of two thiocarbohydrazide inhibitors


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

Mohsen Oftadeh; Masood Fereidoonnezhad; Mina Aliyan; Fariba Aliyan

Volume 7, Issue 4. pp. 352-471, Serial No. 25 , Autumn 2019, , Pages 432-444

http://dx.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
3. Photosensitizing properties for porphyrazine and some derivatives

Amir Hossein Rasouli Amirabadi; Mahmoud Mirzaei

Volume 7, Issue 2, pp. 125-241, Serial No. 23 , Spring 2019, , Pages 223-227

http://dx.doi.org/10.30473/icc.2018.42467.1481

Abstract
  Time-dependent density functional theory (TD-DFT) calculations were performed to study photosensitizing properties for porphrazine and eleven of its related derivatives. Two model categories have been considered based on the existence of CN functional group in addition to the other functional groups; ...  Read More

Photosensitizing properties for porphyrazine and some derivatives


Physical chemistry
4. Physico-chemical evaluation of a biocompatible microemulsion system containing IPM/Tween80/Isobutanol

Alireza Salabat; Saedeh Najafabadifarahani

Volume 7, Issue 2, pp. 125-241, Serial No. 23 , Spring 2019, , Pages 134-141

http://dx.doi.org/10.30473/icc.2019.4662

Abstract
  A biocompatible microemulsion system comprising of isopropyl myristate (IPM) as oil, tween 80 as a non-ionic surfactant and isobuthanol as co-surfactant was studied experimentally at 298.15 K. The pseudo-ternary phase diagram for the microemulsion system has been delineated at different surfactant to ...  Read More

Physico-chemical evaluation of a biocompatible microemulsion system containing IPM/Tween80/Isobutanol


Physical chemistry
5. A comparative QSAR study of aryl-substituted isobenzofuran-1(3H)-ones inhibitors

Zahra Rostami; Eslam Pourbasheer

Volume 7, Issue 1, pp. 1-124, Serial No. 22 , Winter 2019, , Pages 79-92

http://dx.doi.org/10.30473/icc.2019.4258

Abstract
  A comparative workflow, including linear and non-linear QSAR models, was carried out to evaluate the predictive accuracy of models and predict the inhibition activity of a series of aryl-substituted isobenzofuran-1(3H)-ones. The data set consisted of 34 compounds was classified into the training and ...  Read More

A comparative QSAR study of aryl-substituted isobenzofuran-1(3H)-ones inhibitors


Physical chemistry
6. 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 6, Issue 4, pp. 325-460, Serial No. 21 , Autumn 2018, , Pages 369-379

http://dx.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
7. 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 , Summer 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
8. 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 , Spring 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
9. 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 , Winter 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
10. 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 , Winter 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
11. 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 , Autumn 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
12. 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 , Autumn 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
13. 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 , Summer 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
14. 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 , Summer 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
15. 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 , Winter 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
16. 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 , Winter 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
17. 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 , Autumn 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
18. 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 , Summer 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
19. 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


Physical chemistry
20. 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


Physical chemistry
21. 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


Physical chemistry
22. 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


Physical chemistry
23. 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 , Autumn 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
24. 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 , Summer 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
25. 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 , Spring 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