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RESEARCH PRODUCT
Understanding the Origin of the Regioselectivity in Non-polar [3+2] Cycloaddition Reactions through the Molecular Electron Density Theory
Mar Ríos-gutiérrezLuis R. DomingoJorge Castellanos Sorianosubject
Electron density010405 organic chemistryChemistrymolecular electron density theoryRegioselectivityElectronic structure010402 general chemistryelectronegativity7. Clean energy01 natural sciencesCycloaddition3. Good health0104 chemical sciencesElectronegativitynon-polar [3+2] cycloaddition reactionsComputational chemistryregioselectivityAtomSingle bondNon polarmolecular mechanismorganic_chemistryTopology (chemistry)description
The regioselectivity in non-polar [3+2] cycloaddition (32CA) reactions has been studied within the Molecular Electron Density Theory (MEDT) at the B3LYP/6-311G(d,p) level. To this end, the 32CA reactions of nine simplest three-atom-components (TACs) with 2-methylpropene were selected. The electronic structure of the reagents has been characterized through the Electron Localisation Function (ELF) and the Conceptual DFT. The energy profiles of the two regioisomeric reaction paths and ELF topology of the transition state structures are studied to understand the origin of the regioselectivity in these 32CA reactions. This MEDT study permits to conclude that the least electronegative X1 end atom of these TACs controls the asynchronicity in the C&minus
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2020-11-13 | Organics |