草酸热分解机理的DFT研究

摘要

The thermal decomposition mechanism of oxalic acid and the reaction rate constants have been studied using the density functional theory (DFT) at B3LYP/6-311 + + G* * level. The results show that, for H2C2O4 thermal decomposition, there are two possible reaction pathways: R-TS2-IM1-TS3-P2, and R-TS8-R1-TSg-R2-TS10-P6.%采用量子化学中的DFT方法,在B3LYP/6-311++G<'**>基组水平上研究了草酸的热分解机理以及反应速率常数.结果表明,H<,2>C<,2>O<,4>热分解有两务可行的反应途径:R-TS2-IM1-TS3-P2和R-TS8-R1-TS9-R2-TSl0-P6.