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Ramsden, CA and Oziminski, WP (2016) Quantitative Index of the Relative Ease of Formation and σ-Bonding Strength of N-Heterocyclic Carbenes. The Journal of Organic Chemistry, 81 (21). 10295 - 10301. ISSN 0022-3263
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RAMSDEN jo-2016-01304t revised manuscript (highlighted).docx - Accepted Version
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Abstract
An energy-based index of the ease of N-heterocyclic carbene (NHC) formation either by deprotonation of precursor salts to give neutral NHCs or deprotonation of heterocyclic mesomeric betaines to give anionic NHCs is described. This index (CREF; Carbene Relative Energy of Formation), which is easily calculated using DFT methods, also gives a quantitative measure of the relative σ-donor strength of NHCs. CREF index values for a wide range of known and unknown NHC ring systems are reported and their significance discussed.
Item Type: | Article |
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Additional Information: | The final version of this manuscript is available online at https://pubs.acs.org/doi/10.1021/acs.joc.6b01304 |
Subjects: | Q Science > Q Science (General) Q Science > QD Chemistry |
Divisions: | Faculty of Natural Sciences > School of Chemical and Physical Sciences |
Depositing User: | Symplectic |
Date Deposited: | 09 Aug 2019 07:50 |
Last Modified: | 09 Aug 2019 13:04 |
URI: | https://eprints.keele.ac.uk/id/eprint/6664 |