Affiliation:
1. Department of Chemistry, Dongguk University-Seoul, Seoul 100-715, Korea
Abstract
The potential energy surface (PES) for the losses of CO and HCN from the 3-hydroxypyridine radical cation (3-HP+•) and for the isomerizations to 2- and 4-HP+• was determined from G3//B3LYP calculations. The overall activation energies are similar for six dissociation channels to form the radical cations of CH2=CHCH=N=CH, 1- H, 2- H, and 3- H pyrrole by the loss of CO to form the radical cations of CH2=CHCH=C=O and furan by the loss of HCN. A kinetic analysis based on the obtained PES shows that the acyclic C4H5N+• and C4H4O+• ions are the main products formed by the losses of CO and HCN, respectively.
Subject
Spectroscopy,Atomic and Molecular Physics, and Optics,General Medicine