NMR spectral analysis of strongly second-order 6-, 8-, 9- and 10- spin-systems (1H─19F, 19F─19F,and 13C─19F) in perfluorotoluyl- and tetrafluoro-pyridyl-aromatics using the lineshape method ANATOLIA

A simple to use nuclear magnetic resonance analysis method has been tested on complex ¹H, ¹⁹F, and ¹³C multiplets. This open-source line-shape analysis method analysis of total lineshape (ANATOLIA)¹ provides some significant advantages over traditional assign-iterate methods of NMR spectral analysis by avoiding false minima and progressing optimisation to the global minimum. The target molecules are 1-perfluorotol-4-yl-2-perfluorotol-4-yl-oxymethyl-1H-benzimidazole (molecule-I) and 1-tetrafluoropyrid-4-yl-2-tetrafluoropyrid-4-yl-thio-1H-benzimidazole (molecule-II) which were produced as part of a family of fluorinated drug scaffolds prepared for anticancer and antiparasitic screening. Spectra display significant second-order effects with ¹H Δδ = 3.68 and 4.67 Hz for the aromatic hydrogen “triplets”, with ¹⁹F ⁴J_AA', ⁴J_BB', ⁴J_XX', and ⁴J_YY' coupling constants range from +4.8 to −14.0 Hz and for ¹³C-isotopomers ¹⁹F Δδ of up to 111.56 Hz. A spin-system of six coupling nuclei (H_aH_bH_cH_d F_YF_Y') was analysed in 12 s, a spin-system of nine coupling fluorine nuclei (AA'BB'CCC-YY') was analysed within 2 min, and 10 coupling nuclei (XX'YY'ZZZ-BB'-H_d) was optimised in 6 min using a laptop computer. ANATOLIA was also robust enough to be able to yield accurate spectral values from inaccurate input values. In both compounds, a fluorine–fluorine coupling constant was identified between the two fluoro-aromatic rings (F_BB' and F_YY') of +4.05 and +4.67 Hz and attributed to a through-space interaction. Ab initio structure optimisations and coupling constant calculations provided useful input data for spectral analysis. A modern ¹⁹F nuclear magnetic resonance spectrum of perfluorotoluene (octafluorotoluene) and analysis from 1975 was used as a test data set to assess ANATOLIA.     

Ceramic fuel cells using novel proton-conducting BaCe0.5Zr0.3Y0.1Yb0.05Zn0.05O3-δ electrolyte

Journal of Solid State Electrochemistry - Protonic ceramic fuel cells have become extremely interesting due to their high power output at the intermediate temperature range...     

Numerical simulation of the performance of a novel parabolic solar receiver filled with nanofluid

Journal of Thermal Analysis and Calorimetry - The aim of this work is the energy analysis of a novel semicircle-shaped parabolic trough solar collector filled with the water–boehmite alumina...     

Efficient post-plasma catalytic degradation of toluene via series of Co–Cu/TiO2 catalysts

Research on Chemical Intermediates - Volatile organic compounds (VOCs) represent a very important class of pollutants that causes serious health effects. There is an urgent requirement to establish...     

Recent developments and comparison of transformation strategies for organic halides to aldehydes and ketones

Molecular Diversity - Aldehydes and ketones are parts of millions of compounds and are important classes of chemicals which serve as important precursors for the synthesis of library of compounds....     

Versatile gold-polymer nanointerfaces probed by GISAXS

An increasing trend toward integration of polymers in microelectronics and organic electronics has recently boosted research focusing in metal-polymer interfaces. These two materials differ vastly, with the former forming dense, crystalline, cohesive structures and the latter forming open structures bound together by weak van der Waals forces. As a result, there is dire need to assess their surface features (e.g., roughness) and correlate them with corresponding growth parameters, as metal-polymer interfaces are mainly determined by the preparation process. Here, we report a laboratory-based grazing-incidence small-angle x-ray scattering (GISAXS) study on distinct gold-polymer interfaces fabricated with different growth mechanisms, utilizing in-plane and oblique sputter geometries. GISAXS provided an improved analytic scheme for the buried surface in free-standing 2D gold-polymer nanosheets (with 19% porosity) revealing their fractal structure (Porod slope: ?1.71). Two quantitative approaches (Height-Height Correlation and Power Spectral Density functions) were used to describe rough surfaces characterized by Atomic Force Microscopy (AFM) in consort with GISAXS data; different correlation length dependencies on growth time were revealed for gold rough surfaces grown on bare and polymerized Si. The results are considered pertinent to interfacial nanoscience and engineering, enabling statistical data collection from large surface areas, in a fast and nondestructive manner.     

Alfvén waves in temperature anisotropic Cairns distributed plasma

The dispersion relations and Landau damping of Alfven waves in kinetic and inertial limits are studied in temperature anisotropic Cairns distributed plasma.In the case of kinetic Alfven waves(KAWs),it is found that the real frequency is enhanced when either the electron perpendicular temperature or the non-thermal parameter A increases.For inertial Alfven waves(IAWs),the real frequency is slightly affected by the electron temperature anisotropy and A.Besides the real frequency,the damping rate of KAWs is reduced when the electron perpendicular temperature or A increases.In the case of IAWs,the temperature anisotropy and A either enhance or reduce the damping rate depending upon the perpendicular wavelength.These results may be helpful to understand the dynamics of KAWs and IAWs in space plasmas where the non-Maxwellian distribution of particles are routinely observed.