Journal of the Iranian Chemical Research: 5 (4)

Open Access Article

1 - Hybrid-DFT study and NBO interpretations of the conformational behavior of 1,2-dihalodisilanes
Davood Nori-Shargh Seiedeh Negar Mousavi Hooriye Yahyaei Somayye Yazdani Bahareh Ahmadi

Hybrid-density functional theory (B3LYP/Def2-TZVPP) based method and NBOinterpretation were used to investigate the conformational behavior of 1,2-dihalodisilanes[halo=F (1), Cl (2), Br (3), I (4)]. The B3LYP/Def2-TZVPP results showed that the anticonformations of compo More

Hybrid-density functional theory (B3LYP/Def2-TZVPP) based method and NBOinterpretation were used to investigate the conformational behavior of 1,2-dihalodisilanes[halo=F (1), Cl (2), Br (3), I (4)]. The B3LYP/Def2-TZVPP results showed that the anticonformations of compounds 1-4 are more stable than their corresponding gaucheconformations. The stability of the anti conformation compared to the gauche conformationincreases from compound 1 to compound 4. The NBO analysis of donor-acceptor interactionsshowed that the generalized anomeric effect (GAE) is in favor of the gauche conformations ofcompounds 1 and 2. Contrary to compounds 1 and 2, GAE is in favor of the anti conformationsof compounds 3 and 4. The GAE values calculated (i.e. GAEanti-GAEgauche) increase fromcompound 1 to compound 4. On the other hand, the calculated dipole moment values for thegauche conformations increase from compound 1 to compound 3 but decreases from compound3 to compound 4. Based on the results obtained, there is no conflict between the GAE and theelectrostatic model impacts on the conformational preferences in compounds 1-3 but theelectrostatic model can not rationalize the increase of the instability of the gauche conformationof compound 4 compared to its anti conformation on going from compound 3 to compound 4.Consequently, in the conflict between the GAE and the electrostatic model, the former succeededin accounting for the increase of the anti conformation stability from compound 1 to compound4. There is a direct correlation between the calculated GAE, Δ[rSi-Si(G)-rSi-Si(A)] parameters. Thecorrelations between the GAE, bond orders, ΔGAnti-Gauche, ΔG&Dagger;(Gauche→Gauche′, C2v),ΔG&Dagger;(Anti→Gauche, C2), dipole-dipole interactions, structural parameters and conformationalbehaviors of compounds 1-4 have been investigated. Manuscript profile

Open Access Article

2 - Adsorption behavior of cadmium on modified mesoporous aluminosilicates
Hamid Sepehrian Ramin Cheraghali Hojjat alla Abdi Peyman Rezaei

In this study, mesoporous MCM-41 has been modified by incorporation of aluminum ion asa rapid, simple and inexpensive method for modification. The adsorbent is characterized usingpowder X-ray diffraction and nitrogen adsorption-desorption isotherm data. The distribution More

In this study, mesoporous MCM-41 has been modified by incorporation of aluminum ion asa rapid, simple and inexpensive method for modification. The adsorbent is characterized usingpowder X-ray diffraction and nitrogen adsorption-desorption isotherm data. The distributioncoefficient of cadmium ion on the mesoporous aluminosilicates has been enhanced with theincrease of the aluminum in the framework of the adsorbent. Adsorption behavior of cadmiumon the Al10MCM-41 and Al20MCM-41 adsorbents has been studied and experimentaladsorption isotherm is successfully described by Langmuir model. The maximum adsorptioncadmium capacity was 11.5 mg g-1. The effects of pH and adsorption kinetics have also beenstudied by batch method and the result shows pH of solution hasn't any effect on cadmiumadsorption. Manuscript profile

Open Access Article

3 - Spectrophotometric determination of uranium in water samples after cloud point extraction using nonionic surfactant Triton X-114
Ali Niazi Ahmad Akrami Elham Sinka Karimi Fatemeh Bagheban Shahri

A cloud point extraction process using the nonionic surfactant Triton X-114 to extracturanium from aqueous solutions was investigated. The method is based on the complexationreaction of uranium with Arsenazo III and micelle-mediated extraction of the complex. Theoptimal More

A cloud point extraction process using the nonionic surfactant Triton X-114 to extracturanium from aqueous solutions was investigated. The method is based on the complexationreaction of uranium with Arsenazo III and micelle-mediated extraction of the complex. Theoptimal extraction and reaction conditions (e.g., pH, reagent concentration, effect of time) werestudied, and the analytical characteristics of the method (e.g., limit of detection, linear range)were obtained. Linearity was obeyed in the range of 1.0-150.0 ng mL-1 of U(IV) ion. Thedetection limit of the method was 0.3 ng mL-1 of uranium ion. The interference effect of someanions and cations was also tested. The method was applied to the determination of uranium inwater samples. Manuscript profile

Open Access Article

4 - 3D-QSAR and docking analysis on a series of multi-cyclin-dependent kinase inhibitors using CoMFA, and CoMSIA
Jahan B. Ghasemi Mahnaz Ayati Somayeh Pirhadi Reihaneh Safavi-Sohi

A series of 42 Pyrazolo[4,3-h]quinazoline-3-carboxamides as multi-cyclin-dependent kinaseinhibitors regarded as promising antitumor agents to complement the existing therapies, wassubjected to a three-dimensional quantitative activity relationship (3D QSAR). Different Q More

A series of 42 Pyrazolo[4,3-h]quinazoline-3-carboxamides as multi-cyclin-dependent kinaseinhibitors regarded as promising antitumor agents to complement the existing therapies, wassubjected to a three-dimensional quantitative activity relationship (3D QSAR). Different QSARmethods, comparative molecular field analysis (CoMFA), CoMFA region focusing, andcomparative molecular similarity indices analysis (CoMSIA), were compared. All these QSARbasedmodels had good statistical parameters and yielded q2 values of 0.717, 0.806, and 0.557,respectively. The CoMFA region focusing model provided the highest q2 and r2 values, whichimplied the significance of correlation of steric and electrostatic fields with biological activities.The quality of CoMSIA was slightly lower than that of CoMFA region focusing in terms of q2and r2 values. The results of 3D contour maps can be useful for the future development of CDKsinhibitors. The results of 3D QSAR models are in agreement with docking results, and thestatistical parameters of the models explain that the data are well fitted and have high predictiveability. Manuscript profile

Open Access Article

5 - HPTLC-densitometry method development and validation for simultaneous determination of abacavir, lamivudine and zidovudine in combined dosage form
Adnan A. Bekhit Adissu Alemayehu Abdel-Maaboud I. Mohamed Ariaya Hymete

A simple, accurate and precise HPTLC- densitometry method for the simultaneousdetermination of abacavir, lamivudine and zidovudine in pharmaceutical tablet has beendeveloped. Separation of tablet components was performed on aluminum backed HPTLC plates(silica gel 60 F25 More

A simple, accurate and precise HPTLC- densitometry method for the simultaneousdetermination of abacavir, lamivudine and zidovudine in pharmaceutical tablet has beendeveloped. Separation of tablet components was performed on aluminum backed HPTLC plates(silica gel 60 F254 20×20 cm with 0.2 mm thickness, Camag, Muttenz, Switzerland ) usingmethanol : chloroform : acetonitrile (4 : 8 : 3 v/v). Good sensitivity for all analytes was observedwith UV detection at 275 nm. The method was validated for linearity, accuracy, precision,specificity and robustness. The method allowed quantitation over the 200–1450 ng/band rangefor the three components. Both linear and second order polynomial relationships were studied.Second order polynomial fit was found to be more suitable and its residuals plot showed a muchbetter fitting than that of linear model, indicating good correlation and determinations (r =0.99995, 0.9998 and 0.9998 and r2 = 0.9999, 0.9997 and 0.9996 for 3-TC, ABC and AZT,respectively). The method has an accuracy of 99.35, 99.19 and 99.13 % for 3-TC, ABC and AZTrespectively. The method is robust and has the potential to determine these drug substancessimultaneously from the dosage forms. Manuscript profile

Open Access Article

6 - Spectroscopic evidence of Cu(II) and Zn(II) complexes having amino acid based Schiff base: A special emphasis on in vitro antimicrobial, DNA binding and cleavage studies
Natarajan Raman Abraham Selvan Arunagiri Sakthivel

A new Schiff base ligand (L) obtained by the condensation reaction of N-acetylaceto-otoluidineand 2-aminopropanoic acid (an amino acid), is used to synthesize four mononuclearcomplexes of [MLCl] and [ML2] types (where M = Cu(II) and Zn(II); L = Schiff base) bykeeping th More

A new Schiff base ligand (L) obtained by the condensation reaction of N-acetylaceto-otoluidineand 2-aminopropanoic acid (an amino acid), is used to synthesize four mononuclearcomplexes of [MLCl] and [ML2] types (where M = Cu(II) and Zn(II); L = Schiff base) bykeeping the metal and ligand ratio as 1:1 and 1:2 respectively. This ligand and its complexeshave been characterized on the basis of different spectral methods. EPR, UV-Vis. and magneticmoment data afford a square-planar geometry for the [MLCl] complexes and octahedralgeometry for the [ML2] complexes. The observed low molar conductivity of these complexes atroom temperature is consistent with their non-electrolytic nature. All the complexes displaysignificant oxidative cleavage of circular plasmid pBR322 DNA in the presence of hydrogenperoxide. UV spectroscopic titration with CT DNA reveals that the complexes can bind to CTDNA and the binding constants to CT DNA have been calculated. The cyclic voltammograms ofthe complexes in the presence of CT DNA reveal that they bind to CT DNA probably by theintercalative binding mode. The antimicrobial activity of the complexes has been tested againstmicroorganisms showing that they exhibit higher activity than free Schiff base ligand. Manuscript profile

Open Access Article

7 - Sawdust as a natural and low cost adsorbent for the removal of brilliant cresyl blue dye from water samples
Shahla Elhami Arshia Sharali Shokooh Khaloo

Sawdust which is the main waste from wood industry has been used as a raw material forremoval of Brilliant Cresyl Blue toxic dye. The effects of various parameters such as pH,electrolyte concentration, adsorbent dose, contact time and agitation rate were studied for the More

Sawdust which is the main waste from wood industry has been used as a raw material forremoval of Brilliant Cresyl Blue toxic dye. The effects of various parameters such as pH,electrolyte concentration, adsorbent dose, contact time and agitation rate were studied for theremoval of the dye in a concentration of 50 mg L-1. The optimum condition for the studiedparameters was applied for various concentrations of the dye (20–200 mg L-1) and in all thecases an efficiency of more than 96% is attainable. Adsorption isotherms were studied whichwere well in line with both Langmuire and Freundlich equations. The method was applied for theremoval of dye from real samples of different waters such as industrial water, river water, tapwater and sea water samples, in all of which dye removal was more than 94. Manuscript profile

Open Access Article

8 - QSAR study of retention index of different alkanes and alkenes using different chemometrics methods
Mehrana Motiee

An important property that has been extensively studied in quantitative structure activityrelationship (QSAR) is the chromatographic retention index. QSAR study is suggested for theprediction of retention index of alkanes and alkenes compounds. Modeling of the retention More

An important property that has been extensively studied in quantitative structure activityrelationship (QSAR) is the chromatographic retention index. QSAR study is suggested for theprediction of retention index of alkanes and alkenes compounds. Modeling of the retention indexof alkanes and alkenes compounds as a function of molecular structures was established bydifferent chemometrics methods. These models were applied for the prediction of the retentionindex of these compounds, which were not in the modeling procedure. In the present study, thePLS and LS-SVM methods were applied in QSAR for modeling the relationship between theretention index 179 alkanes and alkenes compounds by using structural molecular descriptors. Manuscript profile

Open Access Article

9 - Kinetic analysis of total Lead from spent Car battery by hydrochloric acid leaching
Alafara A. Baba Folahan A. Adekola Malay K. Ghosh Tryphena Young Kemi I. Olawale Abdul R. Sheik

A study of the kinetic analysis of total lead from spent Car battery ash by hydrochloric acidleaching has been examined. The physico-chemical analysis of the ash powder was carried outby the Inductively Coupled Plasma-Mass Spectrometry (ICP-MS) and X–ray diffracti More

A study of the kinetic analysis of total lead from spent Car battery ash by hydrochloric acidleaching has been examined. The physico-chemical analysis of the ash powder was carried outby the Inductively Coupled Plasma-Mass Spectrometry (ICP-MS) and X–ray diffraction (XRD).The effects of the acid concentration, temperature and particle size on the rate of battery ashdissolution have been investigated. The dissolution rate increased with hydrochloric acidconcentration and temperature with decreasing particle size. The kinetic study indicated that thedissolution of total lead could be represented by a shrinking core model with product layerdiffusion control mechanism at lower temperatures and a surface chemical reaction controlledmechanism at higher temperatures. The activation energy, Ea and reaction order of 44.13 kJ/moland 1.14 were obtained, respectively for the dissolution process under the following establishedconditions: solid/liquid ratio = 10 g/L, HCl concentration = 4M, temperature= 80 °C, Stirringspeed = 300 rpm, Particle size = 0.050–0.063 mm for 120 minutes. Manuscript profile

Open Access Article

10 - Photochemical degradation of azure-b with sulphate radical ion generated by peroxydisulphate ion with cupric ion
Kumud Intodia Niharika Kataria Anil Kumar

In this paper, the photochemical degradation of azure-b by Cu2+/S2O82− process has beenpresented. Cu2+ as photocatalyst and S2O82− ion as photooxidant used in this process. Atextremely low concentrations, cupric ion showed true catalytic activity in the over More

In this paper, the photochemical degradation of azure-b by Cu2+/S2O82− process has beenpresented. Cu2+ as photocatalyst and S2O82− ion as photooxidant used in this process. Atextremely low concentrations, cupric ion showed true catalytic activity in the overall process.The influence of various parameters on the performance of the treatment process has beenconsidered, such as pH, concentration of peroxydisulphate ion (S2O82−), concentration of Cu2+ion, concentration of methylene blue and effect of light intensity etc. were observed. Theprogress of the photochemical oxidation was monitored spectrophotometrically. The resultsshowed that the dye was completely oxidized and maximum decolorization efficiency wasachieved at the optimum conditions of the reaction time 120 min. The optimum conditions ofinitial dye, Cu2+ ion, initial peroxydisulphate ion (S2O82−) concentration for photooxidation weredetermined to be 2.8 × 10−5, 4.1 × 10−4 and 3.6 × 10−4 M, respectively and light intensity 62.9mWcm2−. The value for the reaction rate constants have been determined and found to be 3.20 ×10−4 s−1. Overall photochemical oxidation of methylene blue was observed to follow first-orderkinetics. A suitable tentative mechanism for photochemical oxidation of methylene blue has beenproposed. Manuscript profile

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