A characterization study on 2,6-dimethyl-4-nitropyridine N-oxide by density functional theory calculations

This study deals with the identification of a title compound, 2,6-dimethyl-4-nitropyridine N-oxide by means of theoretical calculations. The optimized molecular structures, vibrational frequencies, corresponding vibrational assignments, thermodynamic properties and atomic charges of the title compound in the ground state were evaluated using density functional theory (DFT) with the standard B3LYP/6-311G(d,p) method and basis set combination for the first time. Theoretical vibrational spectra were interpreted with the aid of normal coordinate analysis based on scaled density functional force field. The results show that the optimized geometric parameters (bond lengths and bond angles) and vibrational frequencies were observed to be in good agreement with the available experimental results. Based on the results of comparison between experimental results and theoretical data, the chosen calculation level is powerful approach for understanding the molecular structures and vibrational spectra of the 2,6-dimethyl-4-nitropyridine N-oxide. Moreover, we not only simulated frontier molecular orbitals (FMO) and molecular electrostatic potential (MEP) but also determined the transition state and energy band gap. Based on the investigations, the title compound is found to be useful to bond metallically and interact intermolecularly. Infrared intensities and Raman activities were also reported.     

Spectra and Fine Spectra for Factorable Matrices

We obtain the spectra and fine spectra for factorable triangular matrices. Our results contain some previous work of the authors as special cases.     

Spectra for Factorable Matrices on ℓ p

We obtain the spectra and fine spectra for factorable matrices, considered as bounded linear operators over ℓ^p , 1 < p < ∞.     

Experimental and theoretical studies on the functionalization reactions of 4-benzoyl-1,5-diphenyl-1H-pyrazole-3-carboxylic acid and acid chloride with 2,3-diaminopyridine

The 1H-pyrazole-3-carboxylic acid 2 was converted in good yield (69%) into the corresponding 1H-pyrazole-3-carboxamide 5 via reaction of the acid chloride 3 with 2,3- diaminopyridine (4). A different product, the 3H-imidazo[4,5-b] pyridine derivative 6, was formed from the reaction of 3 with 4 and base in benzene for 5 hours. The structures of the synthesized compounds were determined spectroscopically. The mechanism of the reaction between 3 and 4 was examined theoretically.     

Transition-metal-ethylene complexes as high-capacity hydrogen-storage media

From first-principles calculations, we predict that a single ethylene molecule can form a stable complex with two transition metals (TM) such as Ti. The resulting TM-ethylene complex then absorbs up to ten hydrogen molecules, reaching to gravimetric storage capacity of approximately 14 wt %. Dimerization, polymerizations, and incorporation of the TM-ethylene complexes in nanoporous carbon materials are also discussed. Our results are quite remarkable and open a new approach to high-capacity hydrogen-storage materials discovery.     

Role of annealing environment and partial pressure on structure and optical performance of TiO2 thin films fabricated by rf sputter method

Influences of the different annealing ambient (in air, 1 bar, 2 bar, 3 bar and 4 bar oxygen partial pressure) on the titanium dioxide (TiO₂) thin films deposited on soda lime glass by standard radio frequency (rf) magnetron reactive sputtering method at 100 watt were investigated by means of X–ray diffractometer (XRD), ultra violet spectrometer (UV–vis), and Scanning Electron Microscopy (SEM). It was found that either optical properties or energy band gaps of the films enhanced with increase in the oxygen partial pressure up to 3 bar. The energy band gaps of the films (except for the film annealed in 4 bar oxygen partial pressure) became larger than the film annealed in atmospheric pressure. The best transmission was observed for the thin film annealed in 3 bar oxygen partial pressure. Moreover, not only was grain–like structure found to be more dominant than dot–like structure but also growth of anatase phase was observed instead of that of the rutile phase with increasing oxygen partial pressure up to 3 bar. (© 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Application of homotopy analysis method for solving a class of nonlinear Volterra-Fredholm integro-differential equations

In this paper, the nonlinear Volterra-Fredholm integro-differential equations are solved by using the homotopy analysis method (HAM). The approximation solution of this equation is calculated in the form of a series which its components are computed easily . The existence and uniqueness of the solution and the convergence of the proposed method are proved. A numerical example is studied to demonstrate the accuracy of the presented method.     

Numerical damage assessment of Haghia Sophia bell tower by nonlinear FE modeling

In the present paper, the numerical damage assessment of the masonry bell tower called “Haghia Sophia” in Trabzon, Turkey is performed by nonlinear 3D finite element modeling. The behavior of bell tower is determined under several different conditions: nonlinear static analysis containing dead and wind loads and nonlinear seismic analysis. In addition to, an assessment of the tower’s stability with respect to the tilt of the tower is carried out by means of a nonlinear analysis. In the nonlinear dynamic analysis, the east–west component of 1992 Erzincan earthquake is used. Cracking and crushing of the masonry have been taken into account, as well as the influence of material nonlinearity. The numerical analysis has given a valuable picture of possible damage evolution, providing useful hints for the prosecution of structural monitoring. The displacement and stress fields, as well as the distribution of cracking have been calculated and compared to the actual distribution of fractures in the tower. It is seen from the numerical results that there is a good agreement with present damages of the bell tower.     

He's homotopy perturbation method for solving the shock wave equation

In this article, we discuss the analytic solution of the fully developed shock waves. The homotopy perturbation method is used to solve the shock wave equation, which describes the flow of gases. Unlike the various numerical techniques, which are usually valid for short period of time, the solution of the presented equation is analytic for 0 < t < ∞. The results presented converge very rapidly, indicating that the method is reliable and accurate.     

Weak and Strong Convergence of an Implicit Iteration Process in Uniformly Convex Banach Spaces

The purpose of this article is to introduce an implicit iteration process for approximating common fixed points of three finite families nonexpansive mappings and to prove weak and strong convergence theorems in uniformly convex Banach spaces.