Reaction mechanism of decomposition system of m-pyridyl radical: A theoretical investigation

The decomposition reaction pathways of m-pyridyl radical have been investigated extensively with gaussian 94 package using B3LYP method at 6-311++G** basis sets. Connections of the transition states and products are confirmed by IRC calculations, and subsequently the geometries and vibrational frequencies of various species were calculated. With the relative energies after ZPVE correction, the potential energy surface was drawn out. All reaction channels are investigated with the vibrational mode analysis and electron population analysis to reveal the reaction mechanism. HCN, HCCCCH and HCCH are the principal products.