Vibrational analysis for multi-channel decomposition reactions of o-pyridyl radical based on DFT methods

The decomposition reaction pathways of o-pyridyl were investigated extensively at the B3LYP/6-311 G** level. With the relative energies after zero-point energy correction, the potential energy surface was drawn Out. The vibrational frequencies for all species were predicted and the reaction mechanism was elucidated utilizing vibrational frequencies and vibrational mode analysis. The primary products of o-pyridyl decomposition reactions are acetylene and cyanoacetylene. (C) 2003 Elsevier B.V. All rights reserved.