The Structure of the “Vibration Hole” around an Isotopic Substitution—Implications for the Calculation of Nuclear Magnetic Resonance (NMR) Isotopic Shifts

The Structure of the “Vibration Hole” around an Isotopic Substitution—Implications for the Calculation of Nuclear Magnetic Resonance (NMR) Isotopic Shifts

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-de...

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Bibliographic Details
Main Author: Jürgen Gräfenstein
Format: Article
Language:English
Published: MDPI AG 2020-06-01
Series:Molecules
Subjects:
NMR isotopic shifts
difference-dedicated vibrational perturbation theory
cyclic and polycyclic hydrocarbons
halonium-bonded complexes
intra-molecular hydrogen bonds
salicyl aldehyde derivatives
Online Access:https://www.mdpi.com/1420-3049/25/12/2915

Internet

https://www.mdpi.com/1420-3049/25/12/2915

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