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

25 April 2023, Version 1
Working Paper
This content is a preprint and has not undergone peer review at the time of posting.

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

Title
Description
Actions
Title
Supplementary Information
Description
Computational methods; Additional tables and Figures
Actions
Title
carbenes_xyz
Description
cartesian coordinates of all carbenes
Actions
Title
azolium_xyz
Description
cartesian coordinates of all azolium
Actions

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Version History

Apr 25, 2023 Version 1

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The content is available under CC BY NC ND 4.0 [opens in a new tab]

DOI

10.26434/chemrxiv-2023-wq2c1
D O I: 10.26434/chemrxiv-2023-wq2c1 [opens in a new tab]

Author’s competing interest statement

The author(s) have declared they have no conflict of interest with regard to this content

Ethics

The author(s) have declared ethics committee/IRB approval is not relevant to this content

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