A set of significant sections of the lowest energy hypersurfaces of the oxirane cation C2H4O+ are presented and discussed with the purpose of investigating the most probable rearrangement pathways following the initial ionization process. It is shown that the most important geometrical parameters involved in such processes are the ∠COC valence angle and the torsional angle of the two CH2 groups. The most favoured rearrangement processes involve the second vertical ionization state from which it is possible to pass to a more stable open planar form via a conrotatory torsion of the two CH2 groups and a moderate energy barrier. Other rearrangement processes involving a linear form are still possible. The calculations have been performed using a CI procedure starting from the molecular orbital space of the neutral parent molecule.
A preliminary ab initio investigation of the fate of the oxirane cation after vertical ionization of the oxirane molecule
CIMIRAGLIA, Renzo;
1980
Abstract
A set of significant sections of the lowest energy hypersurfaces of the oxirane cation C2H4O+ are presented and discussed with the purpose of investigating the most probable rearrangement pathways following the initial ionization process. It is shown that the most important geometrical parameters involved in such processes are the ∠COC valence angle and the torsional angle of the two CH2 groups. The most favoured rearrangement processes involve the second vertical ionization state from which it is possible to pass to a more stable open planar form via a conrotatory torsion of the two CH2 groups and a moderate energy barrier. Other rearrangement processes involving a linear form are still possible. The calculations have been performed using a CI procedure starting from the molecular orbital space of the neutral parent molecule.I documenti in SFERA sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
