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Citation: Ma Si-Yu, Ding Yan-Bo, Fu Xiao-Yuan. Theoretical Studies on the 1,2-Cycloaddition Reaction of Singlet Molecular Oxygen (¹O₂) with Imidazole[J]. Acta Physico-Chimica Sinica, ;1992, 8(02): 181-185. doi: 10.3866/PKU.WHXB19920208 shu

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

1.
Department of Chemistry, Beijing Normal University, Beijing 100875

Received Date: 4 October 1990
Available Online: 15 April 1992

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.
- Imidazole; Singlet oxygen; Diradical; 1,2-cycloaddition reaction
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Theoretical Studies on the 1,2-Cycloaddition Reaction of Singlet Molecular Oxygen (1O2) with Imidazole

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通讯作者: 陈斌, bchen63@163.com

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