FTIR spectroscopic and quantum-chemical studies on some tribromoindenes and their isomers

Combined experimental and computational studies on molecular structure of newly synthesised transtirans 1,2,3-tribromo-1,2,3-trihydro-¹H-benz[f]indene (TTTBI) were reported. Also, only computational studies were done for cis-trans-1,2,3-tribromo-1,2,3-trihydro-¹H-benz[f]indene (CTTBI) and cis-cis-1,2,3-tribromo-1,2,3-trihydro-¹H-benz[f]indene (CCTBI) in order to understand the vibrational spectra and molecular parameters of them. The geometry optimization and vibrational wave numbers of the title molecules were carried out with the Gaussian98 program package by using Hartree-Fock (HF) and Density Functional Theory (DFT) with B3LYP functional and 6–31G (d) basis set. All calculations were done for the title compounds in their ground states. Especially for CTTBI and CCTBI, which could not be synthesized yet, these kind of pre-calculations take an important role for their synthesis process. Also crystal structural parameters of TTTBI by single-crystal X-ray diffraction method was used as input for computational study of it. Observed and calculated vibrational wave numbers were compared. Because the use of benz[f]indene as a cyclopentadienyl ligand attracted much attention because an annulated benzo ring might increase both the stereocontrol and productivity of catalytic system, TTTBI and other computationally studied and modeled two molecules may play an important role of other types of compounds as a starting structures.     

Schwarzian derivative as a proof of the chaotic behaviour

In recent years, a sufficient condition for determining chaotic behaviours of the non-linear systems has been characterized by the negative Schwarzian derivative (Hac?bekiro?lu et al, Nonlinear Anal.: Real World Appl. 10, 1270 (2009)). In this work, the Schwarzian derivative has been calculated for investigating the quantum chaotic transition points in the high-temperature superconducting frame of reference, which is known as a nonlinear dynamical system that displays some macroscopic quantum effects. In our previous works, two quantum chaotic transition points of the critical transition temperature, T _c, and paramagnetic Meissner transition temperature, T _PME, have been phenomenologically predicted for the mercury-based high-temperature superconductors (Onba?l? et al, Chaos, Solitons and Fractals 42, 1980 (2009); Aslan et al, J. Phys.: Conf. Ser. 153, 012002 (2009); Çataltepe, Superconductor (Sciyo Company, India, 2010)). The T _c, at which the one-dimensional global gauge symmetry is spontaneously broken, refers to the second-order phase transition, whereas the T _PME, at which time reversal symmetry is broken, indicates the change in the direction of orbital current in the system (Onba?l? et al, Chaos, Solitons and Fractals 42, 1980 (2009)). In this context, the chaotic behaviour of the mercury-based high-temperature superconductors has been investigated by means of the Schwarzian derivative of the magnetic moment versus temperature. In all calculations, the Schwarzian derivatives have been found to be negative at both T _c and T _PME which are in agreement with the chaotic behaviour of the system.     

Effects of the bond dilution on the phase diagrams of a spin-1 transverse Ising model with crystal field interaction on a honeycomb lattice

A bond diluted spin-1 Ising model with crystal and transverse field interactions is examined for honeycomb lattice by introducing an effective field approximation that takes into account the correlations between different spins that emerge when expanding the identities. The effects of the crystal field as well as the transverse field and dilution on the phase diagrams and order parameter m_z are discussed in detail. A number of interesting and unusual phenomena such as reentrant phenomena and three successive phase transitions originating from the crystal field as well as the transverse field and bond dilution have been found.     

A novel approach to cutting decision trees

In data mining, binary classification has a wide range of applications. Cutting Decision Tree (CDT) induction is an efficient mathematical programming based method that tries to discretize the data set on hand by using multiple separating hyperplanes. A new improvement to CDT model is proposed in this study by incorporating the second goal of maximizing the distance of the correctly classified instances to the misclassification region. Computational results show that developed model achieves better classification accuracy for Wisconsin Breast Cancer database and Japanese Banks data set when compared to existing piecewise-linear models in literature. Furthermore, remarkable results are obtained for the well-known benchmarking data sets (Buba Liver Disorders, Blood Tranfusion and Pima Indian Diabetes) when compared to the original CDT model.     

On the solvability of initial boundary value problems for nonlinear time-dependent Schrödinger equations

In this paper, we study the initial boundary value problems for a nonlinear time-dependent Schrödinger equation with Dirichlet and Neumann boundary conditions, respectively. We prove the existence and uniqueness of solutions of the initial boundary value problems by using Galerkin’s method.     

A novel approach for strong S-Box generation algorithm design based on chaotic scaled Zhongtang system

Nonlinear Dynamics - Substitution Box (S-Box) is one of the most significant structures used to create an encryption which is strong and resistant against attacks in block encryption algorithms....     

Synthesis and proton conductivity studies of polystyrene‐based triazole functional polymer membranes

In this study, poly(vinylbenzylchloride) (PVBC) was produced by free‐radical polymerization of 4‐vinylbenzylchloride, and then it was functionalized with 3‐amino‐1,2,4‐triazole (ATri) and 1H‐1,2,4‐triazole (Tri). The composition of the polymers was verified by elemental analysis, and the structure was characterized by Fourier transform infrared and ¹³C‐nuclear magnetic resonance spectra. PVBC was modified by ATri with 68% and Tri with 50% yield. The polymers were doped with trifluoromethanesulfonic acid (TA) at various molar ratios, X = 0.5, 1, 2, and 3 with respect to aminotriazole and triazole units. Proton transfer from TA to the triazole rings was proved with Fourier transform infrared spectroscopy. Thermogravimetric analysis showed that the samples are thermally stable up to approximately 200 °C. Differential scanning calorimetry results illustrated the homogeneity of the materials. Under anhydrous conditions, PVBCATri3TA and PVBCTri3TA showed highest proton conductivity of 0.086 and 0.042 S/cm, respectively. © 2010 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem, 2010     

Synthesis,microwave‐promoted catalytic activity in Suzuki–Miyaura cross‐coupling reactions and antimicrobial properties of novel benzimidazole salts bearing trimethylsilyl group

A mixture of benzimidazole salts (2–7), Pd(OAc)₂ and K₂CO₃ in DMF–H₂O catalyzes the Suzuki–Miyaura cross‐coupling reactions promoted by microwave irradiation resulting in high yield within a short time. In particular, the yield of the Suzuki–Miyaura reactions with aryl bromides was found to be nearly quantitative. The synthesized benzimidazole salts (2–7) were identified by ¹H‐¹³C, NMR, IR spectroscopic methods and microanalysis. The molecular structure of 1 was determined by X‐ray crystallography. The antibacterial and antifungal activities of the novel benzimidazole derivatives (1–7) were also tested against standard strains. Copyright © 2011 John Wiley & Sons, Ltd.