How do NMR coupling constants correlate with σ-donation in NHCs and their derivatives?

Radhika Gupta; Gilles Frison

doi:10.26434/chemrxiv-2023-wq2c1

Theoretical and Computational Chemistry

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How do NMR coupling constants correlate with σ-donation in NHCs and their derivatives?

25 April 2023, Version 1

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Abstract

Is 1JC-H coupling constant for protonated carbene a relevant measure of its s-donation ability? This paper investigates this assertion by comparing the calculated 1JC-H values for N-heterocyclic carbenes and their derivatives to other approaches such as HEP and ETS-NOCV methods. The obtained correlations are significantly better for similar compounds.

Keywords

DFT calculations

N-heterocyclic carbenes

NMR spectroscopy

ETS-NOCV

Energy decomposition analysis

NBO

Supplementary materials

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Description

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Supplementary Information

Description

Computational methods; Additional tables and Figures

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carbenes_xyz

Description

cartesian coordinates of all carbenes

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azolium_xyz

Description

cartesian coordinates of all azolium

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