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Updated: May 16, 2025

Versatile CO2 Transformations into Complex Products: A One-pot Two-step Strategy
Published on: November 9, 2019
Reactions of 1,4-Diborinine Derivatives with CO2
Maxime Ferrer1, Ibon Alkorta1, José Elguero1
1Instituto de Química Médica (CSIC), Juan de la Cierva, 3, Madrid, E-28006, Spain.
Abstract:
The reaction of CO2 with seven molecules featuring a 1,4-diborinine central ring is studied by means of density functional theory calculations. The selected systems present five- and six-membered aza rings surrounding the 1,4-diborinine with neutral, anion, and dianion charges. In all cases, the reaction is exothermic and exergonic. The computed reactivity trends and origin of regioselectivity are quantitatively analyzed in detail with the activation strain model in combination with the energy decomposition analysis method, which indicates the crucial role of electrostatic and orbital interactions in the transformations.
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