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首页> 外文期刊>Journal of Applied Polymer Science >Depolymerization of PET waste to potentially applicable aromatic amides: Their characterization and DFT study
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Depolymerization of PET waste to potentially applicable aromatic amides: Their characterization and DFT study

机译：PET废物的解聚对于潜在适用的芳香酰胺：其特征和DFT研究

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摘要

Poly(ethylene terephthalate) waste has been depolymerized to a series of potentially applicable aromatic amides through aminolysis with different amines such as methylamine, ethylenediamine, ethanolamine, and butylamine at ambient conditions of temperature and pressure. The amides prepared were characterized by different techniques like Fourier transform infrared (FTIR), UV-Visible spectroscopy, nuclear magnetic resonance (NMR), elemental analysis, mass spectrometry, powdered X-ray diffraction (XRD), Raman spectroscopy, and thermal analysis. Further more, an attempt is being made to insight the physical parameters of the aromatic amides using ab initio DFT (Density Functional Theory) study. DFT calculations were performed at Becke's three parameter functional and Lee-Yang-Parr functional (B3LYP) level of calculation with 321-G basis set. The atomic orbital energy (HOMO and LUMO) and energy gap is also represented. The vibrational frequencies optimized by DFT were in agreement with the experimental FTIR data. An efficient conversion of PET waste to amides was achieved without catalyst through environment friendly clean approach. (C) 2017 Wiley Periodicals, Inc.
机译：将聚（对苯二甲酸乙二醇酯）废物通过用不同的胺（如甲胺，乙二胺，乙醇胺和丁胺）的温度和压力的环境条件下的不同胺溶解于一系列潜在适用的芳族酰胺。制备的酰胺的特征在于傅里叶变换红外（FTIR），UV可见光谱，核磁共振（NMR），元素分析，质谱，粉末X射线衍射（XRD），拉曼光谱和热分析等不同技术。此外，正在尝试使用AB Initio DFT（密度函数理论）研究来识别芳香酰胺的物理参数。在Becke的三个参数功能和Lee-yang-Parr功能（B3LYP）计算中进行DFT计算，用321g基础设定进行计算。也代表了原子轨道能量（HOMO和LUMO）和能隙。 DFT优化的振动频率与实验性FTIR数据一致。通过环境友好的清洁方法，在没有催化剂的情况下实现了宠物废物对酰胺的有效转化。 （c）2017 Wiley期刊，Inc。

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