Documentation scienceplus.abes.fr version Bêta

À propos de : Theoretical Calculations on the Cycloreversion of Oxetane Radical Cations        

AttributsValeurs
type
Is Part Of
Subject
Title
  • Theoretical Calculations on the Cycloreversion of Oxetane Radical Cations
has manifestation of work
related by
Author
Abstract
  • The molecular mechanism for the cycloreversion of oxetane radical cations has been studied at the UB3LYP/6-31G* level. Calculations support that the cycloreversion takes place via a concerted but asynchronous process,where C−C bond breaking at the transition state is more advanced than O−C breaking. This allows a favorablerearrangement of the spin electron density from the oxetane radical cation (with the spin density locatedmainly on the oxygen atom) to the alkene radical cation which is one of the final products. Inclusion ofsolvent effects does not modify the gas-phase results.
article type
is part of this journal



Alternative Linked Data Documents: ODE     Content Formats:       RDF       ODATA       Microdata