Molecular structure, polarizability, hyperpolarizability analysis and spectroscopic characterization of 1-(chloromethyl)-2-methylnaphthalene with experimental (FT-IR and FT-Raman) techniques and quantum chemical calculations

In this work, the FT-IR and FT-Raman spectrum of 1-(chloromethyl)-2-methyl naphthalene (abbreviated as 1-ClM-2MN, C(12)H(11)Cl) have been recorded in the region 3600-10cm(-1). The optimum molecular geometry, normal mode wavenumbers, infrared and Raman intensities, Raman scattering activities, corresponding vibrational assignments, Mullikan atomic charges and thermo-dynamical parameters were investigated with the help of HF and B3LYP (DFT) method using 6-311G(d,p), 6-311++G(d,p) basis sets. Also, the dipole moment, linear polarizabilities, anisotropy, first and second hyperpolarizabilities values were also computed using the same basis set. Reliable vibrational assignments were made on the basis of total energy distribution (TED) calculated with scaled quantum mechanical (SQM) method. The correlation equations between heat capacities, entropies, enthalpy changes and temperatures were fitted by quadratic formulas. Lower value in the HOMO and LUMO energy gap explains the eventual charge transfer interactions taking place within the molecule. UV-vis spectral analysis of 1-ClM-2MN has been researched by theoretical calculations. In order to understand the electronic transitions of the compound, TD-DFT calculations on electronic absorption spectra in gas phase and solvent (DMSO and chloroform) were performed. The calculated frontier orbital energies, absorption wavelengths (λ), oscillator strengths (f) and excitation energies (E) for gas phase and solvent are also illustrated.     

Preconditioned iterative methods for coupled discretizations of fluid flow problems

Computational fluid dynamics, where simulations require largecomputation times, is one of the areas of application of highperformance computing. Schemes such as the SIMPLE (semi-implicitmethod for pressure-linked equations) algorithm are often usedto solve the discrete Navier-Stokes equations. Generally theseschemes take a short time per iteration but require a largenumber of iterations. For simple geometries (or coarser grids)the overall CPU time is small. However, for finer grids or morecomplex geometries the increase in the number of iterationsmay be a drawback and the decoupling of the differential equationsinvolved implies a slow convergence of rotationally dominatedproblems that can be very time consuming for realistic applications.So we analyze here another approach, DIRECTO, that solves theequations in a coupled way. With recent advances in hardwaretechnology and software design, it became possible to solvecoupled Navier-Stokes systems, which are more robust but implyincreasing computational requirements (both in terms of memoryand CPU time). Two approaches are described here (band blockLU factorization and preconditioned GMRES) for the linear solverrequired by the DIRECTO algorithm that solves the fluid flowequations as a coupled system. Comparisons of the effectivenessof incomplete factorization preconditioners applied to the GMRES(generalized minimum residual) method are shown. Some numericalresults are presented showing that it is possible to minimizeconsiderably the CPU time of the coupled approach so that itcan be faster than the decoupled one.     

Preparation, structural analysis and dielectric properties of Bi x La1−x FeO3 perovskite

Rare earth element substituted bismuth ferrites (BiFeO₃) are of enormous importance as magnetoelectric materials. The polycrystalline samples of Bi _x La_1−x FeO₃ (x=0, 0.2, 0.4, 0.6, 0.8) were prepared by solid-state reaction using standard ceramic method. The single-phase formation of these compounds was confirmed by X-ray diffraction (XRD) studies. The samples with x=0, 0.2, 0.4, 0.6 are found to be orthorhombic while the sample with x=0.8 is triclinic. The dielectric constant (ε′) and dissipation factor (tan δ) were measured in the frequency range 100 Hz to 1 MHz at room temperature and as a function of temperature at certain fixed frequencies (1 kHz, 10 kHz, 100 kHz, 1 MHz). All the samples showed dielectric dispersion. The dielectric constant with temperature shows a broad peak; the peak temperature shifts with frequency which reflects the relaxor-type behavior. The peak above 600 K in the measured temperature range corresponds to antiferromagnetic ordering temperature (Néel temperature). The broadness of the peak changes with composition. The ac conductivity as well as ε′ are found to be maximum for the sample x=0.2 at room temperature.     

Impurity analysis of gentamicin bulk samples by improved liquid chromatography-ion trap mass spectrometry

Several gentamicin bulk samples from different origins were investigated using an LC/MS method.LC equipped with ion trap MS with positive ionization was performed on a Capcell Pak C18(AQ) column with the mobile phase containing 50 mM trifluoroacetic(TFA) and methanol.Impurities present in batches of gentamicin bulk samples were elucidated and compared according to their fragmentation behavior.In total seventeen impurities present in samples,five impurities were not elucidated and two compounds were identifi...     

FTIR and FT Raman, molecular geometry, vibrational assignments, ab initio and density functional theory calculations for 1,5-methylnaphthalene

The FTIR and FT Raman vibrational spectra of 1,5-methylnaphthalene (1,5-MN) have been recorded using Brunker IFS 66 V Spectrometer in the range 3600-10 cm(-1) in the solid phase. A detailed vibrational spectral analysis has been carried out and assignments of the observed fundamental bands have been proposed on the basis of peak positions and relative intensities. The Optimized molecular geometry, harmonic frequencies, electronic polarizability, atomic charges, dipole moment, rotational constants and several thermodynamic parameters in the ground state were calculated using ab initio Hartree Fock (HF) and density functional B3LYP methods (DFT) with 6-311++ G(d) basis set. With the help of different scaling factors, the observed vibrational wavenumbers in FTIR and FT Raman spectra were analyzed and assigned to different normal modes of the molecule. Most of the modes have wavenumbers in the expected range. The results of the calculations were applied to simulated infrared and Raman spectra of the title compound which showed excellent agreement with the observed spectra.     

Dark Energy： Relating the Evolutions of the Universe from the Past to the Future

Using the evolution history of the universe, one can make constraint on the parameter space of dynamic dark energy models. We discuss two different parameterized dark energy models. Our results further restrict the combined constraints obtained from supernova and the first-year Wilkinson-microwave-anisotropy-probe observations. From the allowed parameter space, it is found that our universe will experience an eternal acceleration. We also estimate the bound on the physically relevant regions both in the re-inflationary and inflationary phases.     

FT-IR, FT-Raman, ab initio and DFT structural, vibrational frequency and HOMO-LUMO analysis of 1-naphthaleneacetic acid methyl ester

In this work, the FT-IR and FT-Raman spectra of 1-naphthaleneacetic acid methyl ester (abbreviated as 1-NAAME, C₁₀H₇CH₂CO₂CH₃) have been recorded in the region 3600–10 cm⁻¹. The optimum molecular geometry, normal mode wavenumbers, infrared and Raman intensities, Raman scattering activities, corresponding vibrational assignments, Mullikan atomic charges and other thermo-dynamical parameters were investigated with the help of HF and B3LYP (DFT) method using 6-31G(d,p), 6-311G(d,p) basis sets. Reliable vibrational assignments were made on the basis of total energy distribution (TED) calculated with scaled quantum mechanical (SQM) method. From the calculations, the molecules are predicted to exist predominantly as the C1 conformer. The correlation equations between heat capacity, entropy, enthalpy changes and temperatures were fitted by quadratic formulae. Lower value in the HOMO and LUMO energy gap explains the eventual charge transfer interactions taking place within the molecule. UV–VIS spectral analyses of 1NAAME have been researched by theoretical calculations. In order to understand electronic transitions of the compound, TD-DFT calculations on electronic absorption spectra in gas phase and solvent (DMSO and chloroform) were performed. The calculated frontier orbital energies, absorption wavelengths (λ), oscillator strengths (f) and excitation energies (E) for gas phase and solvent (DMSO and chloroform) are also illustrated.