Synthesis, Crystal Structure, Hirshfeld Surface, Energy Framework and Molecular Docking of 2-(((6-Methoxy pyridin-3-yl)imino)methyl)Phenol

The structure of 2-(((6-methoxypyridin-3-yl)imino)methyl)phenol (MPIMP) (C13H12N2O2) has been determined by X-ray diffraction methods. It crystallizes in the tetragonal crystal system with space group P42/n and unit cell dimensions a = 14.2958(3) Å, b = 14.2958(3) Å, c = 11.0179(3) Å, V = 2251.73(12) Å3, Z = 8. The structure has been refined by full-matrix least square procedure to a final R-value of 0.0518(wR2= 0.1312) for 1709 observed reflections. The molecules linked via two intermolecular (C-H...N and C-H...O) hydrogen bonds. The crystal structure was further stabilized by a strong intramolecular N-H...O hydrogen bond. The Hirshfeld surface analysis reveals the interaction contacts of the molecule and the strength of molecular packing in the crystal. The energy framework has been performed through different intermolecular interaction energies for structural stability. The molecular docking of MPIMP was performed against tuberculosis enzyme Decaprenyl-phosphoryl-b-Dribose 20-epimerase (DprE1, PDB code: 4KW5) to reconnoiter the binding interactions at the active sites.

Examining the Significance of the Luzon W-growth Corridor to Agricultural Agglomeration and Labor Productivity

Economic corridors are transport routes that form a strategic access network for economic hubs to reinforce regional growth. Transport corridors ensure the decisive movement of people and goods. The Philippines made its initial corridor development efforts aimed at prioritizing local industries and trade activity within its geographical confines. The W-Growth corridor (LWGC) on the island of Luzon passes through the provinces in Central Luzon and extends to the CALABARZON region. This research established the significance of the institutionalization of LWGC on agricultural agglomeration and labor productivity by applying particular measurements for corridor utilization and effects. Annual data on production sectors per region were utilized for corridor monitoring and agriculture productivity were utilized for corridor evaluation. The structural form of the proposed economic models apprised endogeneity bias, so the Two-Stage Least Square procedure was applied. This procedure revealed non-incidence of regional agriculture agglomeration, but that competition for agriculture labor is evident. Trade activity was also found to boost both output and labor productivity in agriculture. Keywords: transport corridor, institutionalization, agglomeration, labor productivity in agriculture

Analytical representation for ephemeride with short time spans

Context. The ephemerides of natural satellites resulting from numerical integration have a very good precision on the fitting to recent observations, in a limited interval. Meanwhile, synthetic ephemerides like the Théorie Analytique des Satellites de Saturne (TASS) by Vienne and Duriez describe in detail the dynamical system by a representation based on the combinations of the proper frequencies. Some theoretical studies need to have both advantages. For example, to study the rotation of Titan, one needs to know the representation of its longitude. Aims. We aim to use these two types of ephemerides in order to rebuild a long-lasting and high-precision ephemeris with proper frequencies based on the numerical integration ephemeris. The aim is to describe the numerical ephemerides with formulas similar to analytical ones. Methods. We used the representation of the orbital elements from the TASS ephemeris analysed over 10 000 years as a reference template. We obtained the proper frequencies with both numerical and the TASS ephemeris over 1000 years only. A least-square procedure allowed us to get the analytical representation of an orbital element in this limited interval. Results. We acquire the representation of the mean longitude of Titan from JPL ephemeris over 1000 years. For almost all components, the corresponding amplitudes and phases are similar to the relative terms from TASS. The biggest difference between our representation and the mean longitude of Titan of JPL is less than 100 km over 1000 years, and the standard deviation is about 26 km.

New Energy Levels and Transitions of 5s25p2 (6d+7s) Configurations in Xe IV

Three-times ionized xenon Xe IV spectrum in the 1070–6400 Å region was analyzed using a pulsed discharge light source. A set of 163 transitions was classified for the first time, and 36 new energy levels belonging to the 5s25p26d and 5s25p27s even configurations were determined. The relativistic Hartree–Fock method, including core-polarization effects, were used. In these calculations, the electrostatic parameters were optimized by a least-square procedure in order to improve the adjustment to experimental energy levels. We also present a calculation based on a relativistic multiconfigurational Dirac–Fock approach.

Computation of Exterior Acoustics Problems in Two Dimensions by Trefftz-Type Finite Elements

The paper deals with the application of the so-called T-type finite elements [1] to the calculation of the exterior acoustic problems in two dimensions. The method is based on the use of asuitably truncated T-complete set of Trefftz functions over individual subdomains linked by means ofa least square procedure. The vertex singularities and the Sommerfeld radiation condition are readilyincorporated in the trial functions. In order to show the performance of the approach two examples ofcomputations for infinite cylinders (of circular and square cross section) are presented and comparedwith those obtained by means of h-adaptive FE method [2].

A GENERAL METHOD FOR QUICK AND ACCURATE EVALUATION OF ESCAPE FACTOR

A general method for quick and accurate evaluation of escape factor is presented, for any optical depths and any line profiles, using least square procedure. The principle of the least square procedure is discussed. As an example, the parameters are fitted when the optical depth is in the region of 0–1000, and the escape factors we obtained are in accordance with the theoretical formula.

Modelling of Cyclic Plasticity and Viscoplasticity of Directionally Solified DZ125 Superalloy: Part I: Estimating the Parameters of Chaboche Constitutive Equations

Cyclic plasticity and viscoplasticity of directionally solified superalloy, DZ125, have been described using the Chaboche unified constitutive model. A set of initial material parameters has been determined utilizing the monotonic, cyclic, relaxation and creep test data of DZ125 at 980°C, while an optimum set of material parameters has been obtained by means of least-square procedure.