Physical Review Letters · 2011 · 144 citations · 22 references
Natural SciencesChemistryPhysicsNuclear PhysicsSpectroscopic AnalysisSpectroscopyHyperfine StructureMagnetic Resonance SpectroscopyMolecular SpectroscopySpectroscopy SimulationZeeman EffectCouplingsJ-coupling NetworksNuclear Magnetic Resonance Spectroscopy SimulationNuclear Magnetic Resonance StudiesNumerical SimulationSplittingZeeman Effect In SpectroscopyZeeman Spectroscopy
We investigate nuclear magnetic resonance (NMR) in near zero field, where the Zeeman interaction can be treated as a perturbation to the electron mediated scalar interaction (J coupling). This is in stark contrast to the high-field case, where heteronuclear J couplings are normally treated as a small perturbation. We show that the presence of very small magnetic fields results in splitting of the zero-field NMR lines, imparting considerable additional information to the pure zero-field spectra. Experimental results are in good agreement with first-order perturbation theory and with full numerical simulation when perturbation theory breaks down. We present simple rules for understanding the splitting patterns in near-zero-field NMR, which can be applied to molecules with nontrivial spectra.
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