Reactions of 1,4-Diborinine Derivatives with CO2

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.

Keywords: 4‐diborinine; CO2; activation strain models; density functional theory calculations; energy decomposition.