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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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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


Publication date: February 1, 2011

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  • Letters in Organic Chemistry publishes original letters on all areas of organic chemistry including synthesis, bioorganic, medicinal, natural products, organometallic, supramolecular, molecular recognition and physical organic chemistry. The emphasis is placed on publishing quality papers very rapidly. Letters are processed rapidly and take full advantage of the Internet technology both for the submission and the review of the manuscripts.
    The journal is essential reading for all organic chemists both in academia and industry.

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