咪唑与单线态氧(1O2)1,2-环加成反应的理论研究

doi:10.3866/PKU.WHXB19920208

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

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

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

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

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

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 Phys. -Chim. Sin., 1992, 8(02): 181-185.

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

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