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991.
Benjamin Radel Edme H. Hardy Zorana Djuric Markus Mahlbacher Michael Haist Harald S. Müller 《Magnetic resonance in chemistry : MRC》2019,57(10):836-844
Not only in low-field nuclear magnetic resonance, Laplace inversion is a relevant and challenging topic. Considerable conceptual and technical progress has been made, especially for the inversion of data encoding two decay dimensions. Distortion of spectra by overfitting of even moderate noise is counteracted requiring a priori smooth spectra. In this contribution, we treat the case of simple and fast one-dimensional decay experiments that are repeated many times in a series in order to study the evolution of a sample or process. Incorporating the a priori knowledge that also in the series dimension evolution should be smooth, peak position can be stabilized and resolution improved in the decay dimension. It is explained how the standard one-dimensional regularized Laplace inversion can be extended quite simply in order to include regularization in the series dimension. Obvious improvements compared with series of one-dimensional inversions are presented for simulated as well as experimental data. For the latter, comparison with multiexponential fitting is performed. 相似文献
992.
In 2001, J.-M. Le Bars disproved the zero-one law (that says that every sentence from a certain logic is either true asymptotically almost surely (a.a.s.), or false a.a.s.) for existential monadic second order sentences (EMSO) on undirected graphs. He proved that there exists an EMSO sentence ? such that does not converge as (here, the probability distribution is uniform over the set of all graphs on the labeled set of vertices ). In the same paper, he conjectured that, for EMSO sentences with 2 first order variables, the zero-one law holds. In this paper, we disprove this conjecture. 相似文献
993.
This Trends article highlights the recent advances published between 2012 and 2015 in solid-state 17O NMR for organic and biological molecules. New developments in the following areas are described: (1) new oxygen-containing functional groups, (2) metal organic frameworks, (3) pharmaceuticals, (4) probing molecular motion in organic solids, (5) dynamic nuclear polarization, and (6) paramagnetic coordination compounds. For each of these areas, the author offers his personal views on important problems to be solved and possible future directions. 相似文献
994.
Generic applications of 13C‐detected NMR diffusion to formulated systems with suppression of thermal convection induced by proton decoupling 下载免费PDF全文
Jianbo Hou Yiyong He Paolo Sabatino Ling Yuan David Redwine 《Magnetic resonance in chemistry : MRC》2016,54(7):584-591
Fast and effective structural/compositional analysis on formulated systems represents one of the major challenges encountered in analytical science. 13C‐detected diffusion represents a promising tool to tackle the aforementioned challenges, particularly in industry. Toward exploring the generic applications of 13C‐detected diffusion, thermal convection induced by 1H decoupling has been identified as a key factor that resulted in significantly reduced resolution in the diffusion dimension. Optimization of experimental parameters and utilization of double‐stimulated echo‐based pulse sequence both can effectively suppress the thermal convection caused by the 1H decoupling, the success of which allows robust and generic applications of 13C‐detected diffusion to systems from mixtures of small molecules, polymer blends, and copolymers to actual complex formulated systems. The method is particularly powerful in differentiating small molecules from polymers, polymer blends from copolymers, and end‐group analysis. Copyright © 2016 John Wiley & Sons, Ltd. 相似文献
995.
Weak Intermolecular Hydrogen Bonds with Fluorine: Detection and Implications for Enzymatic/Chemical Reactions,Chemical Properties,and Ligand/Protein Fluorine NMR Screening 下载免费PDF全文
Dr. Claudio Dalvit Dr. Anna Vulpetti 《Chemistry (Weinheim an der Bergstrasse, Germany)》2016,22(22):7592-7601
It is known that strong hydrogen‐bonding interactions play an important role in many chemical and biological systems. However, weak or very weak hydrogen bonds, which are often difficult to detect and characterize, may also be relevant in many recognition and reaction processes. Fluorine serving as a hydrogen‐bond acceptor has been the subject of many controversial discussions and there are different opinions about it. It now appears that there is compelling experimental evidence for the involvement of fluorine in weak intramolecular or intermolecular hydrogen bonds. Using established NMR methods, we have previously characterized and measured the strengths of intermolecular hydrogen‐bond complexes involving the fluorine moieties CH2F, CHF2, and CF3, and have compared them with the well‐known hydrogen‐bond complex formed between acetophenone and the strong hydrogen‐bond donor p‐fluorophenol. We now report evidence for the formation of hydrogen bonds involving fluorine with significantly weaker donors, namely 5‐fluoroindole and water. A simple NMR method is proposed for the simultaneous measurement of the strengths of hydrogen bonds between an acceptor and a donor or water. Important implications of these results for enzymatic/chemical reactions involving fluorine, for chemical and physical properties, and for ligand/protein 19F NMR screening are analyzed through experiments and theoretical simulations. 相似文献
996.
Włodzimierz Makulski Adam Tulewicz Andrzej Leś 《Magnetic resonance in chemistry : MRC》2014,52(3):106-110
In a recent 17O NMR spectra of liquid sulfur trioxide, several unexpected peaks appeared with the temperature‐dependent integrated peak ratio. In order to interpret NMR spectra and assign peaks to possible molecular structures, the theoretical quantum mechanical density functional theory and Møller–Plesset second‐order perturbation theory calculations were performed. It is suggested that in the liquid sulfur trioxide, apart from monomeric SO3, a significant amount of (SO3)3 cyclic trimers should appear. No theoretical data support hypothesis on (SO3)2 dimers formation. Copyright © 2014 John Wiley & Sons, Ltd. 相似文献
997.
998.
999.
《Journal of Coordination Chemistry》2012,65(12):2075-2087
Nickel phthalocyanine (NiPc, 1) periphery has been decorated by alkyl chains of varying chain length via [1,3,4]-oxadiazole moiety (NiPcs 3a–3f). All the newly synthesized compounds NiPcs 3a–3d have been completely characterized by elemental analysis, FT-IR, solid-state UV-Vis, and solid-state 13C NMR spectroscopy, in addition to X-ray diffraction, scanning electron microscopy, and thermal analysis. The effect of chain length in the NiPc periphery on electronic absorption and DC electrical conductivity has been investigated. 相似文献
1000.