Reaction Mechanism of the Multi‐channel Decomposition Reactions of 1‐Pentenyl Free Radicals

Abstract

The reactions of 1-pentenyl decomposition system have been studied extensively at the B3LYP/6-311＋＋G** level with Gaussion 98 package. The potential energy surface with zero-point energy correction was drawn. All reaction channels were fully investigated with the vibrational mode analysis, frontier orbital analysis and electron population analysis to confirm the transition states and reveal the reaction mechanism.