Proceedings of the National Academy of Sciences of the United States of America (2012). Volume: 109, Issue: 31. Pages: 12393-7. Micah P Ledbetter, Giacomo Saielli, Alessandro Bagno, Nhan Tran, Michael V Romalis et al.
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 (129)Xe 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.
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Computational Study andMolecular Orbital Analysisof NMR Shielding, Spin–Spin Coupling, and Electric Field Gradientsof Azido Platinum Complexes
Computational Study andMolecular Orbital Analysisof NMR Shielding, Spin–Spin Coupling, and Electric Field Gradientsof Azido Platinum Complexes
Kiplangat Sutter and Jochen Autschbach
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Journal of the American Chemical Society
DOI: 10.1021/ja3040762
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Content Type Journal Article
DOI 10.1007/s10858-009-9392-1
Authors
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Observation of scalar nuclear spin-spin coupling in van der Waals complexes.
Linear Mode
