Cyclic Compound Formation Mechanisms during Pyrolysis of Typical Aliphatic Acidic Amino Acids,ACS Sustainable Chemistry & Engineering

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Cyclic Compound Formation Mechanisms during Pyrolysis of Typical Aliphatic Acidic Amino Acids
ACS Sustainable Chemistry & Engineering ( IF 7.1 ) Pub Date : 2020-11-02 , DOI: 10.1021/acssuschemeng.0c07108
Ding Jiang ₁ , Jiancheng Li ₂ , Shuang Wang ₁ , Hongping Li ₃ , Lili Qian ₁ , Bin Li ₁ , Xiaoxue Cheng ₁ , Yamin Hu ₁ , Xun Hu ₄

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This work selected two typical acidic amino acids to study the formation mechanism of nitrogen-containing polycyclic compounds using density functional theory methods at the ωB97XD/6-311G (d, p) theoretical level. According to the energy profile, intramolecular dehydration was easier in comparison to intermolecular dehydration. It suggested heterocyclic compounds as the main components in tar. For glutamic acid, the formation of five-member cyclic compounds tends to occur at 300 °C. Six-member cyclic compounds were generated through multiple molecule reaction steps, while for aspartic acid, the lower temperature (300 °C) was beneficial to promote condensation. At 625 °C, the shorter peptide chains were more likely to be further cracked. The production of succinimide and maleimide could be related to multistep intermolecular C–N dehydration and bond scission. The calculation results were consistent with the experimental results. Furthermore, the proposed pathways for the pyrolysis products were confirmed.

中文翻译：

典型脂肪族酸性氨基酸热解过程中的环状化合物形成机理

这项工作选择了两种典型的酸性氨基酸，以在ωB97XD/ 6-311G（d，p）理论水平上使用密度泛函理论方法研究含氮多环化合物的形成机理。根据能量分布，与分子间脱水相比，分子内脱水更容易。这表明杂环化合物是焦油中的主要成分。对于谷氨酸，在300°C时容易形成五元环化合物。六元环状化合物是通过多个分子反应步骤生成的，而对于天冬氨酸，较低的温度（300°C）有利于促进缩合。在625°C下，较短的肽链更可能被进一步裂解。琥珀酰亚胺和马来酰亚胺的产生可能与多步分子间CN脱水和键断裂有关。计算结果与实验结果一致。此外，证实了所提出的热解产物的途径。

更新日期：2020-11-16

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