Enols, Diamino Enols, and Breslow Intermediates: A Comparative Quantum Chemical Analysis

Singh, Tejender ; George, Anjana ; Parameswaran, Pattiyil ; Bharatam, Prasad V. (2019) Enols, Diamino Enols, and Breslow Intermediates: A Comparative Quantum Chemical Analysis European Journal of Organic Chemistry, 2019 (14). pp. 2481-2489. ISSN 1434-193X

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Official URL: http://doi.org/10.1002/ejoc.201801817

Related URL: http://dx.doi.org/10.1002/ejoc.201801817

Abstract

Breslow intermediates (BIs) are generally referred as diamino enols, however, there are subtle differences between enols, diamino enols, and Breslow intermediates. Quantum chemical analysis has been carried out to establish the differences among the three classes of compounds. Electronic structure details, charge distribution, bond dissociation energies, etc. were analyzed in a few BIs and compared with that of enols and diamino enols. Energy decomposition analysis has been carried out to establish the variation in the C–C bond character among these systems. There are clear differences among the three classes of the compounds, though there are a few overlaps. A few systems which were earlier considered as BIs do not exhibit the expected characteristics.

Item Type:Article
Source:Copyright of this article belongs to John Wiley & Sons, Inc.
Keywords:Enols; Carbenes; Organocatalysis; Electronic Structure; Donor–acceptor Systems.
ID Code:116284
Deposited On:12 Apr 2021 09:18
Last Modified:12 Apr 2021 09:18

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