Acta Phys. -Chim. Sin. ›› 1992, Vol. 8 ›› Issue (02): 181-185.doi: 10.3866/PKU.WHXB19920208

• ARTICLE • Previous Articles     Next Articles

Theoretical Studies on the 1,2-Cycloaddition Reaction of Singlet Molecular Oxygen (1O2) with Imidazole

Ma Si-Yu; Ding Yan-Bo; Fu Xiao-Yuan   

  1. Department of Chemistry, Beijing Normal University, Beijing 100875
  • Received:1990-10-04 Revised:1991-02-08 Published:1992-04-15
  • Contact: Fu Xiao-Yuan

Abstract: The 1,2-cycloaddition reaction mechanism of singlet molecular oxygen ~1O_2 with imidazole has been investigated by semiempirical molecular orbital AM1 method and energy gradient technique. The calculated results show that the mentioned reaction is a stepwise reaction via a diradical intermediate. The barrier height of the first step reaction is 39.2 kJ·mol~(-1) while the second step reaction is 150.5 kJ·mol~(-1). The second step reaction is the rate determining step.

Key words: Imidazole, Singlet oxygen, Diradical, 1,2-cycloaddition reaction