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1.
Mark Edgar Dee Hayward Fatemeh Zeinali Shahzad Riaz George W. Weaver 《Magnetic resonance in chemistry : MRC》2020,58(2):170-185
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 4JAA', 4JBB', 4JXX', and 4JYY' 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 (HaHbHcHd FYFY') 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'-Hd) 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 (FBB' and FYY') 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. 相似文献
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Afif Ahmed Radenahmad Nikdalila Rahman Seikh Mohammad Habibur Torino Nico Saqib Muhammad Hossain Shahzad Park Jun-Young Azad Abul Kalam 《Journal of Solid State Electrochemistry》2022,26(1):111-120
Journal of Solid State Electrochemistry - Protonic ceramic fuel cells have become extremely interesting due to their high power output at the intermediate temperature range... 相似文献
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Silver nanoparticles loaded into shell of poly (styrene-N-isopropylmethacrylamide-co-acrylic acid) core shell [P (SNA-CS)] gel particles were synthesized and analyzed by Fourier transform infrared spectroscopy (FTIR), transmission electron microscopy (TEM), ultraviolet–visible spectroscopy (UV–vis) and dynamic light scattering (DLS). Catalytic activity of Ag@P (SNA-CS) particles was investigated by reducing p-nitroaniline (p-NA) into p-aminoaniline (p-AA) in the presence of sodium borohydride (NaBH4) reductant. Molecules of the substrate adsorbed on the surface of silver nanoparticles interact with borohydride ions (BH4−) to form p-AA. Other nitroarenes like o-nitroaniline (o-NA), p-nitrophenol (p-NP) o-nitrophenol (o-NP), 2,4-dinitrophenol(2,4-DNP) were also reduced into their corresponding aryl amines using Ag@P (SNA-CS) composite microgels as catalyst. Reported catalyst efficiently reduced the nitro aromatic compounds individually as well as simultaneously at ambient temperature. Effect of different reaction conditions (catalyst dose, concentration of NaBH4 and concentration of p-NA) on reaction completion time, value of apparent rate constant (kapp) and reduction efficiency of the catalyst for reduction of p-NA was also demonstrated. Ag@P (SNA-CS) catalyst was found to be able to retain activity up to four cycles. 相似文献
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Nazir Muhammad Shahzad Ghasemi Ali Dezfulizadeh Amin Abdalla Ahmad N. 《Journal of Thermal Analysis and Calorimetry》2021,144(6):2653-2664
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... 相似文献
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Ayub Khurram Shahzad Zaman Waqas Qamar Miran Waheed Ali Meesam Abbas Zain Mushtaq Umair Shahzad Asif Yang Ji 《Research on Chemical Intermediates》2022,48(10):4227-4248
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... 相似文献
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