Atomistic Engineering of Chemiluminogens: Synthesis,Properties and Polymerization of 2,3-Dihydro-Pyrrolo[3,4-d]Pyridazine-1,4-Dione Scaffolds

Two chemiluminescent compounds containing 2,5-di(thien-2-yl)pyrrole and pyridazine units, namely 5,7-di(thiophen-2-yl)-2,3-dihydro-1H-pyrrolo[3,4-d]pyridazine-1,4(6H)-dione (5) and 6-phenyl-5,7-di(thiophen-2-yl)-2,3-dihydro-1H-pyrrolo[3,4-d]pyridazine-1,4(6H)-dione (6), were successfully synthesized and electrochemically polymerized. The compounds have chemiluminescent properties and glow in the presence of hydrogen peroxide in basic medium. The intensity of the glow can be increased dramatically by using Fe³⁺ ions, hemin (1.0 ppm) or blood samples (1.0 ppm) as catalyst. The compounds 5 and 6 have one well-defined irreversible oxidation peak at 1.08 V and 1.33 V vs Ag/AgCl, respectively. Electrochemical polymerization of both 5 and 6 were carried out successfully by repeating potential scanning in the presence of BF₃. Et2O in an electrolyte solution of 0.1 M LiClO₄ dissolved in acetonitrile. The electronic band gaps (E_g) of the polymers P5 and P6 were found to be 2.02 eV and 2.16 eV, respectively. On the other hand, the corresponding polymers are electroactive and exhibited electrochromic features.

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The diamagnetic susceptibilities of donors in quantum wells with anisotropic effective mass

The diamagnetic susceptibility of a hydrogenic donor placed in Si, Ge and GaAs quantum wells with infinite confinement potential which have different effective mass anisotropy parameters (γ=_m⊥/_m∥$\gamma =m_{\perp }/m_{\parallel }$) has been investigated as a function of the well sizes. The binding energies of the donor have also been computed using a trial wave function with two parameters in the framework of the effective mass approximation. It has been observed that the diamagnetic susceptibility of the donor in the anisotropic materials converges rapidly to the bulk limit as the well size increases.     

Inter-sub-band transitions and binding energies of donor impurities in a modulation-doped quantum well in the presence of electric field

In this study, we have investigated theoretically the effects of the electric field and doping concentration on the optical transitions in a modulation-doped GaAs-AlGaAs quantum well for different well widths. The binding energies of the donor have also been computed using a trial wave function with two parameters in the framework of an effective-mass approximation. The electronic structure of a modulation-doped quantum well under the electric field is determined by solving the Schrödinger and Poisson equations self-consistently in the effective-mass approximation. The results obtained show that inter-sub-band transitions and the energy levels in the modulation-doped quantum well can be significantly modified and controlled by the well width and donor concentration. The sensitivity to the well widths of the absorption coefficient can be used in various optical semiconductor devices’ applications.     

Synthesis, characterization and biological evaluation of a novel Cu(II) complex with the mixed ligands 2,6-pyridinedicarboxylic acid and 2-aminopyridine

A novel bridged binuclear Cu(II) complex with mixed ligands, di-μ-(2-aminopyridine(N,N′))-bis[(2,6-pyridinedicarboxylate)aquacopper(II)] tetrahydrate, formulated as [Cu(μ-ap)(dipic)(H₂O)]₂·4H₂O (1) (dipic = 2,6-pyridinedicarboxylate, ap = 2-aminopyridine), has been synthesized and characterized by elemental, spectral (IR and UV–Vis.), thermal analysis, magnetic measurements and single crystal X-ray diffraction analysis. The central Cu(II) ion resides on a centre of symmetry in a distorted square-pyramid coordination environment comprising of two N atoms, one from dipic and one from the ap ring, two carboxylate O atoms from dipic, and one O atom from water. Intermolecular N–HO and O–HO hydrogen bonds and π–π stacking interactions seem to be effective in the stabilization of the crystal structure. The free ligands and the complex were also evaluated for their antimicrobial and radical scavenging activities (DPPH = 1,1-diphenyl-2-picrylhydrazyl hydrate) using in vitro microdilution methods. Antimicrobial screening of the free ligands and their complex showed that the free ligands and the complex possess antifungal activity against Candida sp.     

Neural networks approach for determining total claim amounts in insurance

In this study, we present an approach based on neural networks, as an alternative to the ordinary least squares method, to describe the relation between the dependent and independent variables. It has been suggested to construct a model to describe the relation between dependent and independent variables as an alternative to the ordinary least squares method. A new model, which contains the month and number of payments, is proposed based on real data to determine total claim amounts in insurance as an alternative to the model suggested by Rousseeuw et al. (1984) [Rousseeuw, P., Daniels, B., Leroy, A., 1984. Applying robust regression to insurance. Insurance: Math. Econom. 3, 67–72] in view of an insurer.     

Designing chaotic S-boxes based on time-delay chaotic system

S-box structures used in the encryption architecture are of great importance for constructing powerful block encryption systems, which hold an important place in modern cryptology. The design of S-boxes with sound cryptographic characteristics is of utmost importance for constructing powerful encryption systems. In this study, an S-box design algorithm based on time-delay chaotic systems is proposed. The proposed algorithm is considered relative to other algorithms in the literature as more useful according to such criteria as simplicity and efficient implementation. Theoretical analysis and computer simulations demonstrated that the proposed algorithm meets all the performance requirements for the S-box design criteria, and also verified the efficient and practical structure of the algorithm.     

Computational Studies on the Ground State Tautomer,Hydrogen Conformations and Vibrational Spectroscopic Analysis of Antitumor Agents:3-Deazauracil and 6-Azauracil

The ground state hydrogen conformations and vibrational analysis of 3-deazauracil (3DAU) and 6-azauracil (6AU) tautomers (4-enol and 2,4-diol forms) have been calculated using ab initio Hartree-Fock (HF) and density functional theory (B3LYP) methods with 6-311++G(d,p) basis set level. The calculations have shown that the most probably preferential tautomer of 3DAU and 6AU are the 4-enol form, which gives best fit to the corresponding experimental data. The ground state conformer of the 2,4-diol form has two O-H bonds which are oriented externally and internally (to the N-H bond). The vibrational analyses of the ground state conformer of each tautomeric form of 3DAU and 6AU were done and their optimized geometry parameters (bond lengths and bond angles) were given. Furthermore, from the correlations values it was concluded that the B3LYP method is superior to the HF method for both the vibrational frequencies and the geometric parameters.     

Efficiency analysis of organic Rankine cycle with internal heat exchanger using neural network

In this study, artificial neural network (ANN) has been used for efficiency analysis of the organic Rankine cycle with internal heat exchanger (IHEORC) using refrigerants R410a, R407c which do not damage to ozone layer. It is well known that the evaporator temperature, condenser temperature, subcooling temperature and superheating temperature affect the thermal efficiency of IHEORC. In this study, thermal efficiency is estimated depending on the above temperatures. The results of ANN are compared with actual results. The coefficient of determination values obtained when the test set were used to the networks were 0.99946 and 0.999943 for the R410a and R407c respectively which is very satisfactory.     

Fully automated cellular-resolution vertebrate screening platform with parallel animal processing

The zebrafish larva is an optically-transparent vertebrate model with complex organs that is widely used to study genetics, developmental biology, and to model various human diseases. In this article, we present a set of novel technologies that significantly increase the throughput and capabilities of our previously described vertebrate automated screening technology (VAST). We developed a robust multi-thread system that can simultaneously process multiple animals. System throughput is limited only by the image acquisition speed rather than by the fluidic or mechanical processes. We developed image recognition algorithms that fully automate manipulation of animals, including orienting and positioning regions of interest within the microscope's field of view. We also identified the optimal capillary materials for high-resolution, distortion-free, low-background imaging of zebrafish larvae.     

MR susceptibility artifact due to occupational cause: an unusual case

Susceptibility artefact is one of the magnetic resonance artefacts. It may occur due to ferromagnetic foreign bodies.We present an unusual artefact due to occupational reason.