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A DFT Study of the Reactivity Indexes of Ionic [4 + 2+] Diels-Alder Cycloaddition to Nitrilium and Immonium Ions

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Abstract:

The global electrophilicity index, defined within the conceptual density functional theory (DFT), was used to classify the dienes and dienophiles currently used in Diels-Alder reactions on a unique scale of electrophilicity. The index, obtained within the Kohn-Sham scheme, is based on the HOMO and LUMO energies. A systematic study of the global reactivity indexes of the reagents involved in formal [4 + 2+] Diels-Alder cycloaddition reactions of nitrilium and immonium ions with isoprene is presented.





Keywords: Berny analytical gradient; Diels-Alder; Huckel molecular orbital (HMO) theory; electrofugality and nucleofugality; electrophilicity; immonium; isoprene; nitrilium; nucleophilicity; reactivity indexes

Document Type: Research Article

DOI: https://doi.org/10.2174/157017811794697449

Publication date: 2011-02-01

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    The journal is essential reading for all organic chemists both in academia and industry.
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