Benzene at 1GHz. Magnetic field-induced fine structure

Heist, Leah M.; Poon, Chi‐Duen; Samulski, Edward T.; Photinos, Demetri J.; Jokisaari, Jukka; Vaara, Juha; Emsley, J. W.; Mamone, Salvatore; Lelli, Moreno

doi:10.1016/j.jmr.2015.06.005

Cited by 10 publications

(15 citation statements)

References 22 publications

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“…This phenomenon was recently reported for D6-benzene and D-chloroform at very high magnetic fields. 17,18 Consequently, a plausible explanation for the observed behavior shown in Figure 2 is a small contribution from the direct 13 C-1 H coupling, DCH, and (possibly) from due to the anisotropy of the spin-spin coupling tensor.…”

Section: Resultsmentioning

confidence: 92%

Magnetic field-induced effects on NMR properties

Jokisaari

Kantola

Vaara

2017

Journal of Magnetic Resonance

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In principle, all the NMR observables, spin-spin coupling J, nuclear shielding σ and quadrupole coupling q, are magnetic field-dependent. The field dependence may be classified into two categories: direct and indirect (apparent) dependence. The former arises from the magnetic field-induced deformation of the molecular electronic cloud, while the latter stems from a slightly anisotropic orientation distribution of molecules, due to the interaction between the anisotropy of the molecular susceptibility tensor and the external magnetic field. Here we use 1,3,5-D-benzene as a model system to investigate the indirect effect on the one-bond H-C and H-C spin-spin couplings (J couplings) and the H quadrupole coupling. Experiments carried out at four magnetic fields (4.7, 9.4, 14.1, and 18.8 T) show that the indirect effect is significant already at the magnetic fields commonly used in NMR spectrometers. A joint fit of the data extracted at the different field strengths provides experimental results for the susceptibility anisotropy,H quadrupole coupling constant and the related asymmetry parameter, as well as the one-bond CH and CD coupling constants extrapolated to vanishing field strength. The field-induced contributions are found to exceed the commonly assumed error margins of the latter. The data also indicate a primary isotope effect on the one-bond CH coupling constant. There is a tendency to further increase the magnetic field of NMR spectrometers, which leads to more pronounced indirect contributions and eventually significant direct effects as well.

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Section: Resultsmentioning

confidence: 92%

Magnetic field-induced effects on NMR properties

Jokisaari

Kantola

Vaara

2017

Journal of Magnetic Resonance

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“…Such developments are considered likely. 47 In addition, strategies for capture, storage and sale of oxygen may help to valorise the O 2 produced during electrolysis and also contribute to the economic viability of electrolysis. 57 Also, the heat produced by electrolysis 44 and digestion should be valorised, for example for heating the digester, or for drying the digestate.…”

Section: Discussionmentioning

confidence: 99%

“…These costs are expected to decrease in the future to 400 to 1000 € kW −1 . 8,39,47 Investment costs of 1000 € kW −1 would seem reasonable for the not-too-distant future (2030). 8,39 Typical costs of hydrogen by electrolysis are now reported to be 3 € kg −1 , 48 whereas costs of 2 and 1 € kg −1 are foreseen for 2030 and 2050 respectively.…”

Section: Methodsmentioning

confidence: 99%

Farm‐scale bio‐power‐to‐methane: Comparative analyses of economic and environmental feasibility

et al. 2019

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Summary Power‐to‐gas technologies are considered to be part of the future energy system, but their viability and applicability need to be assessed. Therefore, models for the viability of farm‐scale bio‐power‐to‐methane supply chains to produce green gas were analysed in terms of levelised cost of energy, energy efficiency and saving of greenhouse gas emission. In bio‐power‐to‐methane, hydrogen from electrolysis driven by surplus renewable electricity and carbon dioxide from biogas are converted to methane by microbes in an ex situ trickle‐bed reactor. Such bio‐methanation could replace the current upgrading of biogas to green gas with membrane technology. Four scenarios were compared: a reference scenario without bio‐methanation (A), bio‐methanation (B), bio‐methanation combined with membrane upgrading (C) and the latter with use of renewable energy only (all‐green; D). The reference scenario (A) has the lowest costs for green gas production, but the bio‐methanation scenarios (B‐D) have higher energy efficiencies and environmental benefits. The higher costs of the bio‐methanation scenarios are largely due to electrolysis, whereas the environmental benefits are due to the use of renewable electricity. Only the all‐green scenario (D) meets the 2026 EU goal of 80% reduction of greenhouse gas emissions, but it would require a CO2 price of 200 € t−1 to achieve the levelised cost of energy of 65 €ct Nm−3 of the reference scenario. Inclusion of the intermittency of renewable energy in the scenarios substantially increases the costs. Further greening of the bio‐methanation supply chain and how intermittency is best taken into account need further investigation.

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“…where V is the symmetric, traceless electric field gradient tensor at the nucleus that, in its principal axes frame, is given by 50,53,54]. In most practical cases, the only nucleus with a quadrupole moment sufficiently small so as to be observable by solution NMR is deuterium.…”

Section: Field-dependent Effectsmentioning

confidence: 99%

NMR for Single Ion Magnets

et al. 2021

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Nuclear Magnetic Resonance is particularly sensitive to the electronic structure of matter and is thus a powerful tool to characterize in-depth the magnetic properties of a system. NMR is indeed increasingly recognized as an ideal tool to add precious structural information for the development of Single Ion Magnets, small complexes that are recently gaining much popularity due to their quantum computing and spintronics applications. In this review, we recall the theoretical principles of paramagnetic NMR, with particular attention to lanthanoids, and we give an overview of the recent advances in this field.

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Benzene at 1GHz. Magnetic field-induced fine structure

Cited by 10 publications

References 22 publications

Magnetic field-induced effects on NMR properties

Magnetic field-induced effects on NMR properties

Farm‐scale bio‐power‐to‐methane: Comparative analyses of economic and environmental feasibility

NMR for Single Ion Magnets

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