Cheletropic addition of sulfur dioxide to 2,4-hexadiene has been calculated by density functional theory(DFT) at the level of B3LYP/6-311+G**, the result of IRC calculation shows that the cheletropic addition is a concerted reaction.

• 采用密度泛函理论(DFT)在B3LYP/6-311+G**水平上计算了SO2与2；4-己二烯之间的钳合反应；IRC计算结果表明该反应是协同反应.