The Role of Methyl Groups in the Early Stage of Thermal Polymerization of Polycyclic Aromatic Hydrocarbons Revealed by Molecular Imaging,Energy & Fuels

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The Role of Methyl Groups in the Early Stage of Thermal Polymerization of Polycyclic Aromatic Hydrocarbons Revealed by Molecular Imaging
Energy & Fuels ( IF 5.2 ) Pub Date : 2021-01-12 , DOI: 10.1021/acs.energyfuels.0c04016
Pengcheng Chen ₁ , Shadi Fatayer ₂ , Bruno Schuler ₃ , Jordan N. Metz ₄ , Leo Gross ₂ , Nan Yao ₁ , Yunlong Zhang ₄

Affiliation

The initial thermal reactions of aromatic hydrocarbons are relevant to many industrial applications. However, tracking the growing number of heavy polycyclic aromatic hydrocarbon (PAH) products is extremely challenging because many reactions are unfolding in parallel from a mixture of molecules. Herein, we studied the reactions of 2,7-dimethylpyrene (DMPY) to decipher the roles of methyl substituents during mild thermal treatment. We found that the presence of methyl substituents is key for reducing the thermal severity required to initiate chemical reactions in natural molecular mixtures. A complex mixture of thermal products including monomers, dimers, and trimers was characterized by NMR, mass spectrometry, and noncontact atomic force microscopy (nc-AFM). A wide range of structural transformations including methyl transfer and polymerization reactions were identified. A detailed mechanistic understanding on the roles of H radicals during the polymerization of polycyclic aromatic hydrocarbons was obtained.

中文翻译：

甲基在分子成像揭示的多环芳烃热聚合早期中的作用

芳烃的初始热反应与许多工业应用有关。但是，跟踪许多聚环芳烃（PAH）重产物的增长非常具有挑战性，因为许多反应是由分子混合物并行进行的。在这里，我们研究了2,7-二甲基py（DMPY）在温和热处理过程中破译甲基取代基作用的反应。我们发现甲基取代基的存在对于降低引发天然分子混合物中化学反应所需的热强度至关重要。通过NMR，质谱和非接触原子力显微镜（nc-AFM）对包含单体，二聚体和三聚体的热产物的复杂混合物进行了表征。确定了广泛的结构转变，包括甲基转移和聚合反应。详细了解了H自由基在多环芳烃聚合过程中的作用机理。

更新日期：2021-02-04

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