The tautomerism of 1-phenyl-1,2-dihydro-3H-pyrazol-3-One was investigated. An X-ray crystal structure analysis exhibits dimers of 1-phenyl-1H-pyrazol-3-ol units. Comparison of NMR (nuclear magnetic resonance) spectra in liquid state (1H, 13C, 15N) with those of “fixed” derivatives, as well as with the corresponding solid state NMR spectra reveal this compound to exist predominantly as 1H-pyrazol-3-ol molecule pairs in nonpolar solvents like CDCl3 or C6D6, whereas in DMSO-d6 the corresponding monomers are at hand. Moreover, the NMR data of different related 1H-pyrazol-3-ol derivatives are presented.
10 December 2001 in Magnetic Resonance in Chemistry
The majority of energy storage devices like batteries, fuel cells or electrolyzers require heterogeneous electrodes. Immobilization of redox‐active organic molecules by a polymeric approach seems to be a promising route towards organic electrodes for electrocatalytic energy storage or in batteries. Although numerous reports on synthesis and application of new poly‐anthraquinones exist, a universal guideline or tool for selection of the best polymer, concerning several energy storage applications, is still underdeveloped. Moving into the direction of developing such a tool, we have selected and synthesized three poly(anthraquinones). NMR, FTIR, UV‐Vis, TGA, contact angle measurement and SEM revealed certain structure‐property trends, which can be correlated with the performance in the electrochemical investigation. The insights gained within this work demonstrate correlations between the FTIR frequencies and the electrochemical reduction potential, as well as between the polymer hydrophobicity and the electrochemical performance.
The use of genetic algorithms for the optimisation of magic angle spinning NMR pulse sequences is discussed. The discussion uses as an example the optimisation of the <!--mathContainer--> <!--Loading Mathjax--> dipolar recoupling pulse sequence, aiming to achieve improved efficiency for spin systems characterised by large chemical shielding anisotropies and/or small dipolar coupling interactions. The optimised pulse sequence is found to be robust over a wide range of parameters, requires only minimal a priori knowledge of the spin system for experimental implementations with buildup rates being solely determined by the magnitude of the dipolar coupling interaction, but is found to be less broadbanded than the original <!--mathContainer--> <!--Loading Mathjax--> pulse sequence. The optimised pulse sequence breaks the synchronicity between r.f. pulses and sample spinning.