# Weak intermolecular interactions in gas-phase nuclear magnetic resonance.
> 気相NMRにおける分子水素同位体と希ガスの弱い分子間相互作用の解析


## Abstract

Gas-phase NMR spectroscopy was employed to examine how weak intermolecular forces alter NMR shielding constants in systems comprising molecular hydrogen isotopomers (H2, D2) paired with noble gases (He, Ne, Ar), as well as the He-CO2 dimer. Parallel ab initio quantum-chemical calculations were performed for all systems. A critical finding is that the accuracy of the comparison between experimental and computed shielding constants depends strongly on how bulk magnetic susceptibility corrections are handled, since these corrections govern the observed pressure dependence of experimental values. Optimal agreement between theory and experiment was achieved when the bulk susceptibility correction in noble-gas solvents was derived from He–rare-gas interaction analysis and when deuterium shielding in D2–rare-gas systems was explicitly considered.

### Mechanism

Weak van der Waals intermolecular forces perturb NMR shielding constants of molecular hydrogen isotopomers; the pressure dependence of these constants is governed by bulk magnetic susceptibility corrections derived from noble-gas interaction analysis.

## Bibliographic

- **Authors**: Garbacz P, Piszczatowski K, Jackowski K, Moszynski R, Jaszuński M
- **Journal**: J Chem Phys
- **Year**: 2011 (2011-08-28)
- **PMID**: [21895188](https://pubmed.ncbi.nlm.nih.gov/21895188/)
- **DOI**: [10.1063/1.3624658](https://doi.org/10.1063/1.3624658)
- **Study type**: other
- **Delivery route**: not specified
- **Effect reported**: not assessed

## Delivery context

The delivery route is not clearly identifiable from this paper. For hydrogen intake, inhalation is the most efficient route; inhalation, however, carries explosion risk (empirical LFL of 10%; high-concentration devices are not recommended).

## Safety notes

The delivery route is not clearly identifiable from this paper. For hydrogen intake, inhalation is the most efficient route; inhalation, however, carries explosion risk (empirical LFL of 10%; high-concentration devices are not recommended).

See also:
- [Inhalation concentration and LFL / UFL](https://h2-papers.org/en/safety-notes/inhalation-concentration)
- [Consumer Affairs Agency accident cases](https://h2-papers.org/en/safety-notes/accident-cases)

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> **Cite as**: H2 Papers — PMID 21895188. https://h2-papers.org/en/papers/21895188
> **Source**: PubMed PMID [21895188](https://pubmed.ncbi.nlm.nih.gov/21895188/)