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毫米波范围内甲氧基甲醇的实验室光谱学

Laboratory spectroscopy of methoxymethanol in the millimeter-wave range.

作者信息

Motiyenko Roman A, Margulès Laurent, Despois Didier, Guillemin Jean-Claude

机构信息

Laboratoire de Physique des Lasers, Atomes et Molécules, UMR CNRS 8523 - Université de Lille 1 Sciences et Technologies, Villeneuve d'Ascq Cedex, France.

出版信息

Phys Chem Chem Phys. 2018 Feb 21;20(8):5509-5516. doi: 10.1039/c7cp05932a.

Abstract

Methoxymethanol, CHOCHOH is a very interesting candidate for detection in the interstellar medium since it can be formed in the recombination reaction between two radicals considered as intermediates in methanol formation: CHO (already detected in the ISM) and CHOH. It could also be formed by the addition of CHO to formaldehyde (another abundant compound in the ISM) followed by abstraction of a hydrogen radical. In this study, we present the first spectroscopic characterization of methoxymethanol in the millimeter-wave range augmented by high level quantum chemical calculations. The analysis revealed three stable conformations all exhibiting different large amplitude motions (LAMs). For the analysis of the most stable conformation (I) we applied a model that accounts for hindered internal rotation of the methyl top. The analysis of conformation III was performed taking the interaction between the overall rotation and OH torsional motion into account. Conformation II was only tentatively assigned, as it exhibits several LAMs that significantly complicate the theoretical description. Accurate spectroscopic parameters obtained in this study provide a reliable basis for the detection of methoxymethanol in the ISM.

摘要

甲氧基甲醇(CH₃OCH₂OH)是星际介质中一种非常有趣的可探测候选物,因为它可以在被认为是甲醇形成过程中的两种自由基之间的复合反应中形成:CHO(已在星际介质中检测到)和CH₂OH。它也可以通过CHO加成到甲醛(星际介质中的另一种丰富化合物)上,然后夺取一个氢自由基而形成。在本研究中,我们首次展示了毫米波范围内甲氧基甲醇的光谱特征,并辅以高水平量子化学计算。分析揭示了三种稳定构象,它们都表现出不同的大幅度运动(LAM)。对于最稳定构象(I)的分析,我们应用了一个考虑甲基顶部受阻内旋转的模型。构象III的分析考虑了整体旋转和OH扭转运动之间的相互作用。构象II只是初步指定的,因为它表现出几种大幅度运动,这使得理论描述显著复杂化。本研究中获得的精确光谱参数为在星际介质中检测甲氧基甲醇提供了可靠的基础。

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