Observation of scalar nuclear spin–spin coupling in van der Waals complexes

Scalar couplings between covalently bound nuclear spins are a ubiquitous feature in nuclear magnetic resonance (NMR) experiments, imparting valuable information to NMR spectra regarding molecular structure and conformation. Such couplings arise due to a second-order hyperfine interaction, and, in pr...

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Bibliographic Details
Published in:Proceedings of the National Academy of Sciences - PNAS 2012-07, Vol.109 (31), p.12393-12397
Main Authors: Ledbetter, Micah P, Saielli, Giacomo, Bagno, Alessandro, Tran, Nhan, Romalis, Michael V
Format: Article
Language:English
Subjects:
Chemical bonds
chemical structure
Frequency shift
Magnetic fields
Magnetization
Molecular structure
Molecules
NMR
Nuclear magnetic resonance
nuclear magnetic resonance spectroscopy
pentane
Pentanes
physical phenomena
Physical Sciences
Protons
Quantum theory
Scalars
Spin spin coupling
Superconductivity
van der Waals forces
Xenon
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Summary:Scalar couplings between covalently bound nuclear spins are a ubiquitous feature in nuclear magnetic resonance (NMR) experiments, imparting valuable information to NMR spectra regarding molecular structure and conformation. Such couplings arise due to a second-order hyperfine interaction, and, in principle, the same mechanism should lead to scalar couplings between nuclear spins in unbound van der Waals complexes. Here, we report the first observation of scalar couplings between nuclei in van der Waals complexes. Our measurements are performed in a solution of hyperpolarized ¹²⁹Xe and pentane, using superconducting quantum interference devices to detect NMR in 10 mG fields, and are in good agreement with calculations based on density functional theory. van der Waals forces play an important role in many physical phenomena. The techniques presented here may provide a new method for probing such interactions.
ISSN:0027-8424
1091-6490
DOI:10.1073/pnas.1203108109