ArticleMolecules (Basel, Switzerland)2020
The Structure of the "Vibration Hole" around an Isotopic Substitution-Implications for the Calculation of Nuclear Magnetic Resonance (NMR) Isotopic Shifts.
Article in Molecules (Basel, Switzerland), 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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2 citing papers in PubMed, 3 citations in OpenAlex.
- Isotope Effects on Chemical Shifts in the Study of Hydrogen Bonds in Small Molecules.Molecules (Basel, Switzerland) · 2022Review
- Halogen Bond of Halonium Ions: Benchmarking DFT Methods for the Description of NMR Chemical Shifts.Journal of chemical theory and computation · 2020Article
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Abstract
Calculations of nuclear magnetic resonance (NMR) isotopic shifts often rest on the unverified assumption that the "vibration hole", that is, the change of the vibration motif upon an isotopic substitution, is strongly localized around the substitution site. Using our recently developed difference-dedicated (DD) second-order vibrational perturbation theory (VPT2) method, we test this assumption for a variety of molecules. The vibration hole turns out to be well localized in many cases but not in the interesting case where the H/D substitution site is involved in an intra-molecular hydrogen bond. For a series of salicylaldehyde derivatives recently studied by Hansen and co-workers (
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