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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Stability of Criegee Intermediates Formed by Ozonolysis of Different Double Bonds
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Stability of Criegee Intermediates Formed by Ozonolysis of Different Double Bonds

机译：臭氧分解不同双键形成的中间体中间体的稳定性

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摘要

The formation of Criegee intermediates by ozonolysis of different species containing C=N and C=P bonds is studied computationally. Electronic structure calculations are carried out for the energetics of ozonolysis, and the lifetime of the Criegee intermediate formed is computed by transition state theory. All calculations are carried out for formation of CH2OO, the simplest Criegee intermediate. Extremely large differences are found for the lifetime of CH2OO depending on the specific C=N, C=P, and C-C precursor, due to the great variations in the exoergicity of the ozonolysis. The largest lifetimes of CH2OO are found to be up to a millisecond range for a Schiff base precursor, being orders of magnitude greater than for C-C and C=P precursors at the same conditions. The results provide insights into the role of the precursor in determining the stability of the Criegee species formed and suggest an approach for preparing Criegee intermediates of relatively long lifetimes.
机译：计算研究了通过臭氧分解含C = N和C = P键的不同物种形成的Criegee中间体。进行了臭氧分解能的电子结构计算，并通过过渡态理论计算了所形成的Criegee中间体的寿命。所有计算都是针对最简单的Criegee中间体CH2OO的形成进行的。由于特定的C = N，C = P和C-C前体，在臭氧的整个生命周期中发现了极大的差异，这是由于臭氧分解的放热能力差异很大。对于席夫碱前体，发现CH2OO的最大寿命高达毫秒范围，在相同条件下比C-C和C = P前体大几个数量级。结果提供了对前体在确定所形成的Criegee物种的稳定性中的作用的见解，并提出了制备寿命较长的Criegee中间体的方法。

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