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使用密度泛函理论B3LYP方法研究了取代基对一系列有机Cr化合物(R3)(R4)Cr(≡CH)(CHR1R2)分子内α-H转移反应能垒的影响。确定了反应物、过渡态和产物的几何结构和反应势垒。研究结果表明,当R1和R2是甲基,R3和R4是PH2基团、Silyl基团或Cl原子时,反应势垒最低。
The effects of substituents on the energy barrier of α-H transfer reaction in a series of organic Cr compounds (R3) (R4) Cr (≡CH) (CHR1R2) have been studied by using density functional theory B3LYP method. The geometries and reaction barriers of reactants, transition states and products were determined. The results show that when R1 and R2 are methyl groups and R3 and R4 are PH2 groups, Silyl groups or Cl atoms, the reaction barrier is the lowest.