Modeling and thermal analysis of solidification in a low alloy steel

In this study, solidification of a low alloyed steel used for armor material was simulated at various transformation temperatures by the help of thermodynamical calculations using Thermo-Calc software. Differential thermal analysis (DTA) was carried out to determine the critical transformation temperatures for the phases and results were compared with those calculated by Thermo-Calc. It is concluded that the temperatures calculated by Thermo-Calc software are in good agreement with the results obtained from DTA. These results will be very useful to determine the proper austenization temperature having an important effect on the properties of steel serving as an armor material.     

Biomimetic processes. IV. Carbocationic polymerization of isoprene initiated by dimethyl allyl alcohol

In this article, we investigate a new bio‐inspired synthetic route towards NR homologs based on the carbocationic polymerization of isoprene initiated by dimethyl allyl alcohol (DMAOH)/TiCl₄ or BF₃.Et₂O as the catalytic system. This study is the continuation of our studies related to the proof of principle that NR biosynthesis is based on a carbocationic mechanism. It is shown that using the biomimetic strategy of initiation by allylic carbocations, polyisoprene carrying a dimethyl allyl head group is produced almost exclusively via 1,4 addition, yielding repeating units with cis and trans configurations. © 2009 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 47: 2181–2189, 2009     

The formation of a metallosupramolecular porous helicate through salicylaldehydethiosemicarbazone: Synthesis,Characterization, Cytotoxic activity,DNA binding and DFT calculations

The reaction of salicylaldehyde‐S‐methylisothiosemicarbazone in the presence of ethylenediamine base and iron (III)chloride generated unforeseen homotopic dinuclear triple‐stranded iron (III)helicate. The synthesized helicate was characterized by elemental analysis, IR, UV–Vis spectroscopy, magnetic moment measurement, and evaluated cytotoxic activities against K562, HL‐60 and THP‐1 leukemia cells. In addition, solid‐state structure has been determined by single‐crystal X‐ray diffraction technique. In the complex, three dinucleating O, N, N, O donor ligands provide three diazine (═N─N═) bridges between the metal ions and facial O₃N₃ coordination spheres around them. The ligands are folded about the N ─ N single bond and coordinated to the two metal ions in a helical fashion to form the triple helical structure. In the crystal lattice, chains of centrosymmetric rings, which are connected to one another via π─π stacking interactions, are generated by C─H···O intermolecular interactions. The results are also confirmed by the density functional theory (DFT) calculations. The results obtained from the cytotoxicity test showed to be effective in low concentrations on the leukemia cells. An intercalative binding mode of helicate‐DNA complex was confirmed with the high intrinsic binding constant (K_b = 8×10⁶ M^?1) and competitive displacement assay of Ethidium bromide with high Ksv value.     

Spectroscopic studies of new Co(II), Cu(II), and Ni(II) complexes with 1,2-Bis(<Emphasis Type="Italic">m</Emphasis>-aminophenoxy)ethane

1,2-Bis(m-aminophenoxy)ethane was prepared in a one-stage process. In this reaction, Pd/C was used as a catalyst. 1,2-Bis(m-aminophenoxy)ethane was synthesized from 1,2-bis(m-nitrophenoxy)ethane. Diamine complexes [CoLCl₂], [CuLCl₂] and [NiL₂]Cl₂ have been synthesized and characterized by elemental analyses, Λ_M, IR, UV-Vis, ¹H NMR and magnetic measurements.     

Real‐time FTIR monitoring of the mechanism of initiation of isobutylene polymerizations by epoxide/Lewis acid systems

Real‐time Fourier Transformation Infrared (FTIR) spectroscopy with a fiber optic transmission probe (TR) was used to monitor the polymerization of isobutylene (IB) initiated by α‐methylstyrene epoxide (MSE) and 1,2‐epoxi‐2,4,4‐trimethylpentane (TMPO‐1) in conjunction with TiCl₄ and BCl_3. In the presence of an equimolar amount of BCl₃, MSE and TMPO‐1 underwent ring opening via S_N1 mechanism. In contrast to TiCl₄‐coinitiated reactions, no oligoether formation via S_N2 mechanism was observed. TMPO‐1 with excess BCl₃ initiated IB polymerization, yielding a telechelic PIB carrying α‐primary OH and ω‐tertiary Cl functionalities with 70% initiator efficiency. © 2008 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 46: 3611–3618, 2008     

Separation and preconcentration of La3+, Ce3+ and Y3+ using calix[4]resorcinarene impregnated on polymeric support

A procedure is proposed for separation and preconcentration of lanthanium, cerium and yttrium using octacarboxymethyl-C-methylcalix [4]resorcinarene impregnated onto a polymeric matrix, Amberlite XAD-16. The optimization process was carried out using 2³ factorial design and three variables (pH, concentration of metal ion, sorption flow rate) were regarded as factors. For Ce³⁺ extraction, the variance analysis revealed that pH and concentration of Ce³⁺ was statistically significant. However, for La³⁺ and Y³⁺ pH was significant only. The precision of the method (%RSD) was 2.27 for La³⁺, 1.97 for Ce³⁺ and 2.01 for Y³⁺ at 1 μg mL⁻¹ for ten replicate analyses. The preconcentration factors of La³⁺, Ce³⁺ and Y³⁺ were 125, 83 and 100 respectively. The robustness of this procedure is demonstrated by the recovery achieved for determination of La³⁺, Ce³⁺ and Y³⁺ in the presence of several cations. The procedure was satisfactorily applied to the separation of La³⁺, Ce³⁺ and Y³⁺ from each other and also from common actinides such as UO₂ ²⁺ and Th⁴⁺ by sequential acidic elution system.     

Synthesis and antiproliferative evaluation of novel biheterocycles based on coumarin and 2-aminoselenophene-3-carbonitrile unit

Monatshefte für Chemie - Chemical Monthly - A series of novel coumarins with 2-amino-3-cyanoselenophen-5-yl unit on C-3 have been synthesized. These compounds prepared easily at room...     

Conventional and microwave irradiated synthesis,biological activity evaluation and molecular docking studies of highly substituted piperazine-azole hybrids

Azole derivatives(3,6) obtained starting from 1-(2-methoxyphenyl) piperazine were converted to the corresponding Mannich bases containing β-lactame or flouroquinolone core via a one pot three component reaction.The synthesis of conazole analogues was carried out starting from triazoles by three steps.Reactions were carried out under conventional and microwave mediated conditions.All the newly synthesized compounds were screened for their antimicrobial,enzyme inhibition and antioxidant activity,and most of them displayed good-moderate activity.Binding affinities and non-covalent interactions between enzyme-ligand complexes were predicted with molecular docking method at molecular level.Docking results complemented well the experimental results on α-glucosidase and urease inhibitory effects of the compounds.Higher binding affinities and much more interaction networks were observed for active compounds in contrary to inactive ones.It was predicted with the docking studies that triazole and anisole moieties in the structure of the synthesized compounds contributed to the stabilization of corresponding enzymes through noncovalent interactions.     

Hydroxyl functionalized thermosensitive microgels with quadratic crosslinking density distribution

N-isopropylacrylamide (NIPA) based uniform thermosensitive microgels were synthesized by dispersion polymerization by using relatively hydrophilic crosslinking agents with hydroxyl functionality. Glycerol dimethacrylate (GDMA), pentaerythritol triacrylate (PETA) and pentaerythritol propoxylate triacrylate (PEPTA) were used as crosslinking agents with different hydrophilicities. A protocol was first proposed to determine the crosslinking density distribution in the thermosensitive microgel particles by confocal laser scanning microscopy (CLSM). The microgels were fluorescently labeled by using hydroxyl group of the crosslinking agent. The CLSM observations performed with the microgels synthesized by three different crosslinking agents showed that the crosslinking density exhibited a quadratic decrease with the increasing radial distance in the spherical microgel particles. This structure led to the formation of more loose gel structure on the particle surface with respect to the center. Then the use of hydrophilic crosslinking agents in the dispersion polymerization of NIPA made possible the synthesis of thermosensitive microgels carrying long, flexible and chemically derivatizable (i.e., hydroxyl functionalized) fringes on the surface by a single-stage dispersion polymerization. The microgels with all crosslinking agents exhibited volume phase transition with the increasing temperature. The microgel obtained by the most hydrophilic crosslinking agent, GDMA exhibited higher hydrodynamic diameters in the fully swollen form at low temperatures than those obtained by PETA and PEPTA. Higher hydrodynamic size decrease from fully swollen form to the fully shrunken form was also observed with the same microgel.