Synthesis,spectroscopic (FT-IR and NMR), DFT and molecular docking studies of ethyl 1-(3-nitrophenyl)-5-phenyl-3-((4-(trifluoromethyl)phenyl)carbamoyl)-1H-pyrazole-4-carboxylate

Research on Chemical Intermediates - Trifluoromethyl group containing pyrazole-3-carboxamide derivative is synthesized and the structure of the molecule (E3N5PC) has been verified by using FT-IR,...     

Über den Resonanz fall bei Systemen von n nichtlinearen gewöhnlichen Differentialgleichungen erster Ordnung

Ohne Zusammenfassung Vorgelegt von L. Collatz II. Teil einer bei der Naturwissenschaftlich-Philosophischen Fakultät der Technischen Hochschule zu Braunschweig eingereichten Dissertation. Referenten: Prof. Dr. R. Iglisch und Prof. Dr. H.-J. Kanold. Auch Herrn Dr. H. Eltermann bin ich für wertvolle Ratschläge zu großem Dank verpflichtet.     

Simulation of plastic deformation in glassy polymers: Atomistic and mesoscale approaches

The mechanism of deformation in glasses is very different from that of crystals, even though their general behavior is very similar. In this study, we investigated the deformation of polycarbonate on the atomistic scale with molecular dynamics and on the continuum scale with a new simulation approach. The results indicated that high atomic/segmental mobility and low local density enabled the formation (nucleation) of highly deformed regions that grew to form plastic defects called plastic shear transformations. A continuum-scale simulation was performed with the concept of plastic shear transformations as the basic region of deformation. The continuum simulations were able to predict the primary and secondary creep behavior. The slope of the secondary creep depended on the interactions between the plastic shear transformations. © 2005 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 43: 994-1004, 2005     

Extraction of strontium ions with emulsion liquid membrane technique

The aims of this study are to form a liquid membrane suitable for the extraction of strontium ions from aqueous solutions and to determine the factors influencing the stability of the membrane, the extraction efficiency and the rate of transport. The suggested membrane is composed of kerosene, Span 80 and D2EHPA. It has been observed that the extraction efficiency and the rate of transport increase with increasing ratio of emulsion to outer phase volume, stirring rate and D2EHPA concentration and decreasing pH of the inner phase. As the strontium ion concentration in the outer phase increases, the transport rate increases but the separation efficiency decreases. The maximum separation efficiency achieved in the experiments was 92%.     

EPR of Cu2+-doped Cs2CO3 and CsHCO3: evidence of the Jahn–Teller effect

Cu²⁺-doped Cs₂CO₃ and CsHCO₃ single crystals were investigated by electron paramagnetic resonance between 113–273 and 173–313 K, respectively. For both single crystals, two sites were observed for the Cu²⁺ at ambient temperature for arbitrary orientations of the single crystals in the magnetic field. However, when the temperature is varied, the spectra indicate the equivalence of the two sites at 225 and 240 K for the single crystals, respectively, to the above order. Below and above these temperatures two sites for Cu²⁺ appear, and below 133 and 173 K the signals do not vary and two sites were always observed. This is attributed to the transition of the dynamic Jahn–Teller effect to a static situation at lower temperatures. Cu²⁺ seems to replace Cs⁺ and the charge compensation is fulfilled by another Cs⁺. Spin-Hamiltonian parameters for both single crystals at ambient temperature are reported and discussed.     

N‐(4‐Methoxy­benzyl­idene)‐N′‐(2‐pyridyl)­hydrazine

Molecules of the title compound (alternative name p‐methoxybenzaldehyde 2‐pyridyl­hydrazone), C₁₃H₁₃N₃O, adopt an E configuration about the azomethine C=N double bond. Molecules are almost planar, the dihedral angle between the pyridine and methoxy­phenyl rings being only 6.19 (12)°. Pairwise N—H⃛N hydrogen bonds [R(8) in graph‐set notation] link centrosymmetrically related mol­ecules into discrete pairs.     

The stabilities, electronic structures and elastic properties of Rbben As systems

The structural, electronic and elastic properties of Rb-As systems (RbAs in NaP, LiAs and AuCu structures, RbAs₂ in the MgCu₂ structure, Rb₃As in Na₃As, Cu₃P and Li₃Bi structures, and Rb₅As₄ in the A₅B₄ structure) are investigated with the generalized gradient approximation in the frame of density functional theory. The lattice parameters, cohesive energies, formation energies, bulk moduli and the first derivatives of the bulk moduli (to fit Murnaghan's equation of state) of the considered structures are calculated and reasonable agreement is obtained. In addition, the phase transition pressures are also predicted. The electronic band structures, the partial densities of states corresponding to the band structures and the charge density distributions are presented and analysed. The second-order elastic constants based on the stress-strain method and other related quantities such as Young's modulus, the shear modulus, Poisson's ratio, sound velocities, the Debye temperature and shear anisotropy factors are also estimated.     

The stabilities, electronic structures and elastic properties of Rb-As systems

The structural, electronic and elastic properties of Rb–As systems (RbAs in NaP, LiAs and AuCu structures, RbAs2 in the MgCu2 structure, Rb3 As in Na3As, Cu3 P and Li3Bi structures, and Rb5 As4 in the A5B4 structure) are investigated with the generalized gradient approximation in the frame of density functional theory. The lattice parameters, cohesive energies, formation energies, bulk moduli and the first derivatives of the bulk moduli (to fit Murnaghan’s equation of state) of the considered structures are calculated and reasonable agreement is obtained. In addition, the phase transition pressures are also predicted. The electronic band structures, the partial densities of states corresponding to the band structures and the charge density distributions are presented and analysed. The second-order elastic constants based on the stress-strain method and other related quantities such as Young’s modulus, the shear modulus, Poisson’s ratio, sound velocities, the Debye temperature and shear anisotropy factors are also estimated.