title: A DFT computational study of the molecular mechanism of [3 + 2] cycloaddition reactions between nitroethene and benzonitrile N-oxides.
abstract: DFT calculations were performed to shed light on the molecular mechanism of [3 + 2] cycloadditions of simple conjugated nitroalkenes to benzonitrile N-oxides. In particular, it was found that these processes proceed by a one-step mechanism through asynchronous transition states. According to the latest terminology, they should be considered polar but not stepwise processes.
authors.affiliation: Institute of Organic Chemistry and Technology, Cracow University of Technology, Warszawska 24, 31-155, Kraków, Poland. radomir@chemia.pk.edu.pl.
authors.forename: Radomir
authors.initials: R
authors.lastname: Jasiński
authors.affiliation: Institute of Organic Chemistry and Technology, Cracow University of Technology, Warszawska 24, 31-155, Kraków, Poland.
authors.forename: Ewa
authors.initials: E
authors.lastname: Jasińska
authors.affiliation: Institute of Heavy Organic Synthesis "Blachownia", Energetyków 9, 47-225, Kędzierzyn-Koźle, Poland.
authors.forename: Ewa
authors.initials: E
authors.lastname: Dresler
keywords: DFT study; Mechanism; Nitrile N-oxides; Nitroalkenes; [3 + 2] cycloaddition