title: Nitroacetylene as dipolarophile in [2 + 3] cycloaddition reactions with allenyl-type three-atom components: DFT computational study.
abstract: [2 + 3] Cycloaddition reactions of nitroacetylene with allenyl-type three-atom components take place according to the polar, but a one-step mechanism. Alternatively to cycloadducts, during the reaction between the aforementioned reagents, zwitterionic structures with "extended" conformation may be formally created. However, this route is supported by neither kinetic nor thermodynamic factors.
authors.affiliation: Institute of Organic Chemistry and Technology, Cracow University of Technology, Cracow, Poland.
authors.forename: Radomir
authors.initials: R
authors.lastname: Jasiński
keywords: Cycloaddition; DFT study; Mechanism; Regioselectivity