Karim Zare
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[ 1 ] - IR spectroscopic study and DFT calculations on dibenzyltin dichloride
Benzyl chloride and tin powder were used to prepare dibenzyltin dichloride according to a literatureprocedure. In this study, IR spectroscopy, HOMO-LUMO energy gap, NBO analysis, polarizability,some geometrical parameters, natural charge and electrical potential of atoms, global hardness,electronic chemical potential, global electrophilicity index, and molar volume of dibenzyltindichloride were...
[ 2 ] - A Theoretical Study on Dopamine: Geometry, energies and NMR
The Dopamine has been studied theoretically at the B3LYP/6-31G* level were performed in gasphase. We calculated physical parameters like atomic charges, energy (=>), asymmetry parameter(?), chemical shift @iso, dipole moment and isotropic NMR determinant and in this work we usedGaussian 03 at NMR and calculation by using B3LYP methods with 6-31G* basis set.
[ 3 ] - A theoretical study on methamphetamine: geometry, energies, NMR and NBO
The methamphetamine has been studied theoretically at the MP2 [1]/6-31G[2] level in gas phase.Methamphetamine has been investigated Via NMR, Frequencies Calculation and NBO analysis. Thestructure of methamphetamine was designed primarily using of Chem. Bio Draw and it geometry hasbeen optimized at the MP2/6-31G computational level. The present work consists the study of themethamphetamine repor...
[ 4 ] - Theoretical study of molecular mechanics methods on clonidine drug-carbon nano cone
In this study, geometrical optimizations of Clonidine Drug were carried out with the HF/6-31g basissets .Then, drug was put covalently to carbon nanocone with (5, 1) structure and a length of 150A. Weuse chem Office software and hyper chem at the end data will be presented as tables and Figs.Simulation was done in MM+, AMBER and OPLS force fields by Monte Carlo method. Threeimportant energy par...
[ 5 ] - Catalyst of Ni and Co dependencies for carbon nanotube synthesis by CVD method
In this research, the effect of catalyst type on the CNTs synthesis was investigated. The carbonnanotubes (CNTs) were produced on stainless steel substrates and two of catalyst with differentcharacteristics by using Thermal chemical vapor deposition (TCVD) method. The catalysts have theimportant role for the growth carbon nanotubes (CNTs). Acetylene gas (C2H2) diluted by NH3 wasused as the reac...
[ 6 ] - Adsorption of Ni(II) and Cd(II) Ions from Aqueous Solutions by Modified Surface of Typha latifolia L. Root, as an Economical Adsorbent
The modified surface of Typha latifolia L. root (MSTL), as an alternative economical adsorbent, wasused for the removal of Ni (II) and Cd(II) ions from aqueous solutions. The effect of initial pH, initialconcentration of metal ion, and contact time was investigated in a batch system at room temperature.The kinetics data could be fitted well by pseudo-second-order model with correlation coeffici...
[ 7 ] - Complexation of alkali metal ions by totrapropary-monoamine and tetrabutoxytriamine utak] arenes
The complexive abilities of 5,11,17-tddert-butyl-23 amino-25.26,27,28-tet3propoxy-calix[4]arere and5,1127-tri-amino-23 acelyktert-butylamide-25,26,27,28-tetrabutoxy-calixplarene towards alkali metalions Lit Nat, Kt RIC and Cs+ in methanol-chloroform mixture have been evaluated at 25 °C, using UVVis spectrophotometric techniques. The results showed that the hgands are capable to complex with all...
[ 8 ] - Spectrophotometric Studies ot Vanadium(III) Ion Complexes th p-Sulfonatocalixf 41 acme In Aqueous Solution
Spectropholornetrie technique is used to evaluate binding of the vanadium(1U) ion to a water solublecaruc[4] arene molecule in aqueous solution. On the basis of the calculated value formation constant at25rC.we found that the eomplexation of this metal on is very favored towards 25, 26, 27, 2Stetrahydroxy-5, 11, 17, 23-tetnmulphonalic acid-calix[0]areneGaussian 03 package.
[ 9 ] - Theoretical and Structural Relationship Study of Electrochemical Properties of p- Sulfonated Calix[Slarene Macrocycles with Fullerenes as lp-Sulfonated Calliplarenesi@iCsl Supramolecular Complexes
Up to now, various empty carbon fullerenes with different magic number "n", such as C10, Cow Cm, Cso,Cis** Cm and so on. have been obtained. The calix[n]arenes are a class of chalice-like rnacrocyclicmolecules that have attracted widespread attention as complex molecules with liquid crystal behaviors.These classes of compounds are cyclic ohgomers synthessid by condensation of a para-alkylated p...
[ 10 ] - Thermal stability of P-lactoglobulin Bin the presence of ‘ucrnse, sorbitol and trehalose as osmolJtes
Thermal denaturation of p-Iactoglobulin type B in the absence and pteNcno: of g arious concentrations oftrehalo5e, sucrose and sork toles sugar osmolytes and twlyols were nuyoured hy monitoring changes in theabsorption coefficients at pH 2.0. These measurements gave aliss, or I. mpdpDint of denaturation), Al-fis(enthalpy change at Ty). and ACp (consttun-pressure heal capaciit eh.iltgtii under a...
[ 11 ] - Complexation of Calcium and Barium Cations by Calix[4]arene-bis-crown-6
In this study the binding abilities of 1,3-calix[4]biscrown-6 (L) toward Ba2+ and Ca2+ have beenestablished in methanol by spectrophotometric measurements at 25±0.1 °C and 0.01 M ionicstrength, and with using Specfit computer program; stability constants for 2 : 1, metal : ligandcomplexes has been estimated
[ 12 ] - Evaluation of two different extraction techniques on determination of 〖Pb〗^(+2) contents of wastes of dye manufacturing industries
Extraction of trace amounts of toxic heavy metals from complicated environmental matrixes is a challenging task. The aim of this investigation is the comparison of the extraction efficiencies and other related experimental variables ( chemicals, effect of pH, potential interfering ions) on the determination of inorganic lead ( ) which is present in waste water of dye industries. Compared techn...
[ 13 ] - Ionic Strength Dependence of Formation Constants: Complexation of Dioxouranium (VI) with Aspartic Acid
The dependence on ionic strength of protonation of L-aspartic acid and its complexation withdioxouranium(VI) is reported in sodium perchlorate solution as a background salt. The measurementshave been performed at 25 ± 0.1 °C and various ionic strengths in the range 0.1 to 1.0 mol dm-3, using acombination of potentiometric and spectrophotometric techniques. The overall analysis of the present an...
[ 14 ] - Selective Membrane Electrode for Bromide Ion Based on Aza Pyrilium Ion Derivative as a new Ionophore.
A highly selective electrode for Bromide ion based on aza pyrilium derivative as an excellentionophore is described.The sensor exhibits a good linear response with a slope of ( 60±1 ) mV per decadeover the concentration range of ( 1×10-3 – 9×10-6 M ) , and a detection limit of ( 3×10-6 M ) of Bromideions .The electrode response is independent of pH in the range of(4.0 –9.5).Selectivity coeffici...
[ 15 ] - Removal of Cd2+ from Aqueous Solution by Nickel Oxide/CNT Nanocomposites
The present work investigates the efficiency of the nickel oxide/carbon nanotube (NiO/CNT) nanocomposite for the removal of Cd2+ metal ions from an aqueous. The NiO/CNT nanocomposite was synthesized by the direct co-precipitation method in an aqueous media in the presence of CNTs. The resulting materials were characterized by FT-IR, XRD, SEM, N2 adsorption-desorption</em...
[ 16 ] - Modification of Mesopore Extrudate Gamma Alumina through Thermal Ammonia Treatment
A particular type of mesopore extrudates gamma alumina was prepared; which is used as the catalyst in the heavy oil desulfurization unit. Extrudates gamma-alumina support has been made of the boehmite powder from Nephlinsinite mine ores (Surface Area (S.A.) >200 m2/g, Pore Volume (P.V.) =0.48 cm3/g, Average Pore Diameter (A.P.D.) = 8.10 nm); then, many samples of extru...