Isotope Effects on Chemical Shifts in the Study of Hydrogen Bonds in Small Molecules

Poul Erik Hansen

doi:10.3390/molecules27082405

Isotope Effects on Chemical Shifts in the Study of Hydrogen Bonds in Small Molecules

Poul Erik Hansen^*

^*Corresponding author for this work

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

Abstract

This review is giving a short introduction to the techniques used to investigate isotope effects on NMR chemical shifts. The review is discussing how isotope effects on chemical shifts can be used to elucidate the importance of either intra-or intermolecular hydrogen bonding in ionic liquids, of ammonium ions in a confined space, how isotope effects can help define dimers, trimers, etc., how isotope effects can lead to structural parameters such as distances and give information about ion pairing. Tautomerism is by advantage investigated by isotope effects on chemical shifts both in symmetric and asymmetric systems. The relationship between hydrogen bond energies and two-bond deuterium isotope effects on chemical shifts is described. Finally, theoretical calculations to obtain isotope effects on chemical shifts are looked into.

Original language	English
Article number	2405
Journal	Molecules
Volume	27
Issue number	8
ISSN	1420-3049
DOIs	https://doi.org/10.3390/molecules27082405
Publication status	Published - 1 Apr 2022

Bibliographical note

Publisher Copyright:
© 2022 by the author. Licensee MDPI, Basel, Switzerland.

Keywords

hydrogen bond energy
hydrogen bonding
isotope effects onC chemical shifts
tautomerism
theoretical calculations

Link to document

10.3390/molecules27082405

Isotope Effects on Chemical Shifts in the Study of Hydrogen Bonds in Small MoleculesFinal published version, 1.17 MBLicence: CC BY

Cite this

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title = "Isotope Effects on Chemical Shifts in the Study of Hydrogen Bonds in Small Molecules",

abstract = "This review is giving a short introduction to the techniques used to investigate isotope effects on NMR chemical shifts. The review is discussing how isotope effects on chemical shifts can be used to elucidate the importance of either intra-or intermolecular hydrogen bonding in ionic liquids, of ammonium ions in a confined space, how isotope effects can help define dimers, trimers, etc., how isotope effects can lead to structural parameters such as distances and give information about ion pairing. Tautomerism is by advantage investigated by isotope effects on chemical shifts both in symmetric and asymmetric systems. The relationship between hydrogen bond energies and two-bond deuterium isotope effects on chemical shifts is described. Finally, theoretical calculations to obtain isotope effects on chemical shifts are looked into.",

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AB - This review is giving a short introduction to the techniques used to investigate isotope effects on NMR chemical shifts. The review is discussing how isotope effects on chemical shifts can be used to elucidate the importance of either intra-or intermolecular hydrogen bonding in ionic liquids, of ammonium ions in a confined space, how isotope effects can help define dimers, trimers, etc., how isotope effects can lead to structural parameters such as distances and give information about ion pairing. Tautomerism is by advantage investigated by isotope effects on chemical shifts both in symmetric and asymmetric systems. The relationship between hydrogen bond energies and two-bond deuterium isotope effects on chemical shifts is described. Finally, theoretical calculations to obtain isotope effects on chemical shifts are looked into.

KW - hydrogen bond energy

KW - hydrogen bonding

KW - isotope effects onC chemical shifts

KW - tautomerism

KW - theoretical calculations

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