Publication: In Search of 1,4-Diazabutatrienes, the Elusive Isocyanide Homodimers: The Superchameleonic F–NC
Authors
Marin-Luna, Marta ; Alajarín, Mateo
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Publisher
ACS
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DOI
10.1021/acs.joc.0c01685
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info:eu-repo/semantics/article
Description
Abstract
Isocyanides might dimerize forming 1,4-diazabutatrienes, never isolated but eventually proposed as reaction intermediates. We herein disclose a computational study on the homo- and heterodimeriza- tion of isocyanides, in particular on the influence of the substituents onto the structural and energetics parameters of these processes. As a result, we have identified some reaction partners that are predicted to give stable 1,4- diazabutatrienes by surpassing low energy barriers. Of special significance is the homodimerization of F−NC, in which this species is revealed as an excellent acceptor and, quite surprisingly, also as a suitable donor.
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Citation
J. Org. Chem., 2020, 85, 11975–11979
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