Maxime Ferrer, Ibon Alkorta, José Elguero, Israel Fernández
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引用次数: 0
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.
期刊介绍：
ChemPhysChem is one of the leading chemistry/physics interdisciplinary journals (ISI Impact Factor 2018: 3.077) for physical chemistry and chemical physics. It is published on behalf of Chemistry Europe, an association of 16 European chemical societies.
ChemPhysChem is an international source for important primary and critical secondary information across the whole field of physical chemistry and chemical physics. It integrates this wide and flourishing field ranging from Solid State and Soft-Matter Research, Electro- and Photochemistry, Femtochemistry and Nanotechnology, Complex Systems, Single-Molecule Research, Clusters and Colloids, Catalysis and Surface Science, Biophysics and Physical Biochemistry, Atmospheric and Environmental Chemistry, and many more topics. ChemPhysChem is peer-reviewed.
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