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

Micah P. Ledbetter; Giacomo Saielli; Alessandro Bagno; Nhan Tran; Michael V. Romalis

doi:10.1073/pnas.1203108109

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

Micah P. Ledbetter, Giacomo Saielli, Alessandro Bagno, Nhan Tran, Michael V. Romalis

Research output: Contribution to journal › Article › peer-review

31 Scopus citations

Abstract

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.

Original language	English (US)
Pages (from-to)	12393-12397
Number of pages	5
Journal	Proceedings of the National Academy of Sciences of the United States of America
Volume	109
Issue number	31
DOIs	https://doi.org/10.1073/pnas.1203108109
State	Published - Jul 31 2012

All Science Journal Classification (ASJC) codes

General

Keywords

Low field NMR
Magnetometry
Molecular dynamics simulations
SQUIDs
Through-space spin-spin coupling

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10.1073/pnas.1203108109

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abstract = "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.",

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AU - Ledbetter, Micah P.

AU - Saielli, Giacomo

AU - Bagno, Alessandro

AU - Tran, Nhan

AU - Romalis, Michael V.

PY - 2012/7/31

Y1 - 2012/7/31

N2 - 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.

AB - 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.

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

Abstract

All Science Journal Classification (ASJC) codes

Keywords

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