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

作者：Castillo Raquel^*; Andres Juan

来源：Letters in Organic Chemistry, 2011, 8(2): 104-107.

DOI：10.2174/157017811794697449

• Diels-Alder
• reactivity indexes
• nitrilium
• immonium
• electrophilicity
• nucleophilicity

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.

• 出版日期2011-2