title: Dissociation mechanism of the 3-hydroxypyridine radical cation: A computational study.
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 CH(2)=CHCH=N=CH, 1-H, 2-H, and 3-H pyrrole by the loss of CO and to form the radical cations of CH(2)=CHCH=C=O and furan by the loss of HCN. A kinetic analysis based on the obtained PES shows that the acyclic C(4)H(5)N(+•) and C(4)H(4)O(+•) ions are the main products formed by the losses of CO and HCN, respectively.
authors: Department of Chemistry, Dongguk University-Seoul, Seoul 100-715, Korea. vimrifle@naver.com.
authors: Jung-Min
authors: JM
authors: Park
authors: Department of Chemistry, Dongguk University-Seoul, Seoul 100-715, Korea. nowlong@naver.com.
authors: Hyo-Jun
authors: HJ
authors: Kim
authors: Department of Chemistry, Dongguk University-Seoul, Seoul 100-715, Korea. jcchoe@dongguk.edu.
authors: Joong Chul
authors: JC
authors: Choe