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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Dissociation Chemistry of 3-Oxetanone in the Gas Phase
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Dissociation Chemistry of 3-Oxetanone in the Gas Phase

机译：气相中3-奥替尼酮的解离化学

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摘要

3-Oxetanone is a strained cyclic molecule which plays an important role in synthetic chemistry. A few studies exist in the literature about the equilibrium properties of this molecule and the dissociation patterns of substituted 3-oxetanones. For the unsubstituted 3-oxetanone, formation of ketene (CH2CO) and formaldehyde (HCHO) was considered to be the major dissociation pathway. In a recent work, pyrolysis products of 3-oxetanone molecule in the gas phase were investigated by Fourier transform infrared spectroscopy and photoionization mass spectrometry. In this study, an additional dissociation channel forming ethylene oxide (c-C2H4O) and carbon monoxide CO was reported. In the present work, gas phase dissociation chemistry of 3-oxetanone was investigated by electronic structure theory, ab initio classical chemical dynamics simulations, and Rice-Ramsperger-Kassel-Marcus (RRKM) rate constant calculations. The barrier height for the ethylene oxide channel was found to be much higher than the ketene pathway. The dynamics simulations were performed at three different total energies, viz., 150, 200, and 300 kcal/mol, and multiple reaction pathways and varying branching ratios observed. A new dissociation channel involving a ring-opened isomer of ethylene oxide was identified in the simulations. This pathway has a lower energy barrier and was dominant in our dynamics simulations.
机译：3- oxetanone是一种紧张的环状分子，其在合成化学中起重要作用。关于该分子的平衡性质的文献中存在一些研究以及取代的3-氧化甘酮的解离模式。对于未取代的3-奥替纳酮，认为将氯烯（CH 2 CO）和甲醛（HCHO）的形成是主要的解离途径。在最近的一项工作中，通过傅里叶变换红外光谱和光相质谱法研究了气相中的3- oxetanone分子的热解产物。在该研究中，报道了形成环氧乙烷（C-C2H 4 O）和一氧化碳CO的另外的解离通道。通过电子结构理论，AB Initio经典化学动力学模拟和稻米滑坡 - 卡塞尔MARCUS（RRKM）恒定计算，研究了3-奥替纳松的气相解离化学。发现环氧乙烷通道的屏障高度远高于酮途径。动力学模拟在三种不同的总能量，Ziz，150,200和300kcal / mol，以及观察到多个反应途径和不同的支化比。在模拟中鉴定了涉及环形环氧乙烷异构体的新的解离通道。该途径具有较低的能量屏障，在我们的动态模拟中占主导地位。

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