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 gisen solvent conditionUsing these valuer of Ali,, rs, and AC, , AG D° (Gibbs Dieu:, chantiet was determined at a givenconcentration of each sugar. Ii has been obsessed that each sugar glafili se. the 13-lac toglob B m ternsof 3. and AGna. The temperature that corresponds to rtmirntim proiv in Rahflits.. Is is increased G thepresence of these osmulytes. The same rend was also obsessed for fir,. the temperanirc corresponding tonun eat-haler change of denaturation. Manuscript profile

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 ofthe alkali cations by LI metal to ligand ratios The selectivity presented considering the calculatedformation constants are in the order Li* > Na > C, Kb+ > Cs for the ligands Manuscript profile

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 andthe previous data dealing with the determination of stability constants at different ionic strengths allowedus to obtain a general equation, by which a formation constant determined at a fixed ionic strength can becalculated, with a good approximation, at another ionic strength, if 0.1 ≤ ionic strength ≤ 1.0 mol dm-3sodium perchlorate. Manuscript profile

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 Manuscript profile

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 techniques are liquid liquid extractions followed by UV/visible spectrophotometric determination (LLE-UV/VIS) and solid phase extraction followed by flame atomic absorption determination (SPE-FAAS). The detection limits are 23 ng.and 0.36 ng.respectively. The effects of sample flow-rate and preconcentration factor are also investigated. The experimental results indicate that preconcentration factor of 300 could be achieved. The techniques are applied for determination of contents of wastes water of east Tehran regions. Manuscript profile

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 coefficientsdetermined by the matched potential method ( MPM ) . Indicate that the interference from inorganic andorganic anions is negligible. The proposed sensor shows a fast response time of approximately (20 s).Ithas been used as an indicator electrode in titration of Bromide with Ag +. Manuscript profile

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 parameters Potential Energy, Kinetic Energy and Total Energy- calculated in fivedifferent simulating temperatures (308, 310, 312, 314 and 316 Kelvin) were used for computation andgood results were obtained. Manuscript profile

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. Manuscript profile

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 phenoland formaldehyde. Quantitative structural relationships have been successfully used to construct effectiveand useful mathematical methods for finding good relationships between structural data and the variouschemical and physical properties. To establish a good structural relationship between the structures offidlerenes C, (n 60, 70, 76, 82 and 86) with p-sulfonated calix[8]arene as supramolecular Brysulfonatedcalix[8]azeneTDIC„) complexes was utilized the number of carbon atoms of the fullerenes "n". In thisstudy, the relationship between number of carbon atoms and the four free energies of electron transfer(40„,7) to 4Gry.0) as assessed using oxidation reduction equation between fullerenes C„ (n 4 60, 70, 76. 82and 86) 1-5 and p-sulfonated ealixI8larene (6) as [P-sulfonated calirltiIarene]@IBti surranteltenarcomplexes (A-E) are presented. The results were extended to calculate she four free energies of electrontransfer (alGtiti, to <1.G.,,4)) of other supramolecular complexes for fullerenes Ctis to Cm, and p-sulfonatedcalm [8] arenes A-I to 4-1. Manuscript profile

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. Manuscript profile

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 reported in Fig1. Frequencies calculations have been carried out to confirm thatthe structure obtained correspond to energetic minima. The all calculations have been performed withthe Gaussian-03 program [3]. Manuscript profile

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 calculated. DFT calculations were performed at the B3LYP and B3PW91 methodswith LanL2DZ basis set on the title compound. The title compound presents a total dipole moment of4.2996 and 4.3235 Debye at the B3LYP and B3PW91 methods, respectively. Moreover, the HOMOLUMO energy gap of 0.16988 and 0.17155 a.u. were obtained for the title compound using B3LYPand B3PW91 methods, respectively. The infrared spectrum of (C6H5CH2)2SnCl2 was studied andanalyzed. A good correlation was found between calculated and experimental data. Characteristicvibrational bands of the dibenzyltin dichloride associated with the Sn-C and Sn-Cl stretchingvibrations were also identified. Manuscript profile

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 coefficientvalues greater than 0.99. The mechanism of adsorption process was tested by fitting the experimentaldata by intraparticle diffusion kinetic and Boyd kinetic equations. The adsorption data could be fittedwell by Langmuir and Freundlich adsorption isotherms. The maximum adsorption capacity of MSTLwas determined to be 37.31 mg g-1 for Ni2+ and 28.90 mg g-1 for Cd2+ at room temperature when theinitial concentration of both metal ion was 100 mg/L, and the pH of the solution was 5.00 and 4.00for Ni2+ and Cd2+, respectively. It has been suggested that the MSTL can be successfully applied forthe removal of toxic heavy metal ions such as Ni2+ and Cd2+ from aqueous solutions. Manuscript profile

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 reaction gas as a source of carbon. The formation of carbon nanotube structures wereconfirmed by Raman spectroscopy and scanning electron microscopy (SEM) methods. It was foundthat the type of catalyst play has an important role on the quality of the nanotubes. Manuscript profile

This study investigated the adsorption of phosgene gas on Al12N12 nano-cluster with using CAM-B3LYP functional. Six possible isomers of the interaction between Al12N12 nano-cluster and phosgene were considered. The interactions between nano-cluster and phosgene were examined through energy decomposition analysis (EDA). Charge transfer between fragments were illustrated with electrophilicity-based charge transfer (ECT). Thermodynamics parameters of the interaction between of nano-cluster and phosgene gas were calculated. The temperature and pressure effects on the thermodynamic parameters were illustrated.Computational investigation of the adsorption behavior of phosgene on Al12N12 cage revealed e-isomer was most stable isomer in between the studied isomers. The calculated Ecoh values showed that e-isomer was most stable isomers. The larger HOMO-LUMO gap value in the e-isomer of Al12N12… COCl2 rather than Al12N12 cage showed that COCl2 adsorption meaningfully increase this value. Therefore, we believe that the Al12N12 may be a suitable nanoscale carrier for COCl2 gas. The positive value of ECT revealed charge flow from Al12N12 to COCl2 gas. Thermodynamics analysis showed that easy adsorption under lower temperature and higher pressure. Manuscript profile