Work

Reactions of 1,4‐Diborinine Derivatives with CO2

Year: 2025

Type: article

Abstract: 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.

Source: ChemPhysChem

DOI: 10.1002/cphc.202401049

Authors: Maxime Ferrer, Ibon Alkorta, José Elguero, Israel Fernández

Institutions: Instituto de Química Médica, Universidad Complutense de Madrid, ORFEO-CINQA Research Network

Language: English

Topic: Organoboron and organosilicon chemistry

Subfield: Organic Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $4,550

Funder: Agencia Estatal de Investigación