A master-equation approach to the description of proton-driven spin diffusion from crystal geometry using simulated zero-quantum lineshapes
Literature Information
Jean-Nicolas Dumez, Lyndon Emsley
Measurements of proton-driven carbon-13 spin diffusion (PDSD) by NMR spectroscopy are a central component of structural analyses of biomolecules in the solid-state. However, the quantitative link between experimental PDSD data and structural information is difficult to make. Here we observe that a master-equation approach can be used to model full PDSD dynamics accurately in polycrystalline 13C-labelled L-histidine·HCl·H2O under magic-angle spinning. In the master-equation approach, PDSD rates and effective dipolar couplings are related by a function of the carbon–carbon zero-quantum lineshapes; we find that numerical simulations of the zero-quantum lineshapes are sufficiently accurate so as to allow the calculation of PDSD rates that are in good agreement with the measured rates, directly from crystal geometry and with no adjustable parameters. Finally, using carbon–carbon internuclear distances we illustrate the potential of the master-equation approach for structural studies. Generalisation of these results to proton-driven carbon-13 spin diffusion in more complex molecular systems is readily envisaged.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










![(1R,6R)-6-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)-3-cyclohexene-1-carboxylic acid structure (1R,6R)-6-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)-3-cyclohexene-1-carboxylic acid structure](https://static.chemtradehub.com/structs/865/865689-24-3-5fef.webp)
![(3R,4aR,7aS,9aR,10S,11R,13aR,13bS,15aS,15bR)-3,11-Dihydroxy-10-(hydroxymethyl)-4,4,7a,10,13a,15b-hexamethyl-1,2,3,4,4a,7,7a,8,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-icosahydro-5H-naphtho[2',1':4,5]cyc
lohepta[1,2-a]naphthalen-5-one structure (3R,4aR,7aS,9aR,10S,11R,13aR,13bS,15aS,15bR)-3,11-Dihydroxy-10-(hydroxymethyl)-4,4,7a,10,13a,15b-hexamethyl-1,2,3,4,4a,7,7a,8,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-icosahydro-5H-naphtho[2',1':4,5]cyc
lohepta[1,2-a]naphthalen-5-one structure](https://static.chemtradehub.com/structs/538/53800-21-8-9f18.webp)


