Facile synthesis, characterization, and ab‐initio DFT simulations of energy efficient NN′ dialkyl 1,4 benzene dicarboxamide monomers recovered from PET bottle waste,Journal of Applied Polymer Science

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Facile synthesis, characterization, and ab‐initio DFT simulations of energy efficient NN′ dialkyl 1,4 benzene dicarboxamide monomers recovered from PET bottle waste
Journal of Applied Polymer Science ( IF 2.7 ) Pub Date : 2020-05-03 , DOI: 10.1002/app.49321
Meenu Teotia ₁ , Mohit Chauhan ₁ , Aamir Khan ₂ , Rakesh K. Soni ₁

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Aminolytic chemical recycling is performed for obtaining NN′ diethyl 1,4 benzene dicarboxamide, NN′ dibutyl 1,4 benzene dicarboxamide, and NN′ dihexyl 1,4 benzene dicarboxamide from Polyethylene terephthalate bottle waste. The compounds were characterized through Fourier transform Infrared spectroscopy, Raman spectroscopy, UV–Visible spectroscopy, ¹H NMR, ¹³C NMR, mass spectrometry, and elemental analysis. Thermal properties were also analyzed with the help of thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC). Density Functional Theory (DFT) study has been performed at GGA‐BLYP (Becke's and Lee–Yang–Parr) functional using SZ basis set to investigate the vibrational frequencies and physical parameters. Experimental vibrational frequencies were found in good accord with the experimental values. Calorific values of the products have been determined using bomb calorimeter as per standard ASTM D240. The values have been correlated with increment of methylene units from NN′ diethyl BdCA to NN′ dihexyl BdCA using standard molar enthalpies of carbon and hydrogen. SEM and EDX analysis of the char residues after combustion has also been carried out to insight the effect of N‐alkyl chain length on calorific values. The calorific values of the recovered compounds are comparable to commercial solid fuels and the compounds may find potential applications in aerospace industry.

中文翻译：

从PET瓶废料中回收的高能效NN'二烷基1,4苯二甲酰胺单体的简便合成，表征和从头开始DFT模拟

进行氨解化学循环，以从聚对苯二甲酸乙二醇酯瓶废料中获得NN'二乙基1,4苯二甲酰胺，NN'二丁基1,4苯二甲酰胺和NN'二己基1,4苯二甲酰胺。通过傅立叶变换红外光谱，拉曼光谱，紫外可见光谱，¹ H NMR，¹³对化合物进行表征13 C NMR，质谱和元素分析。还借助热重分析（TGA）和差示扫描量热法（DSC）分析了热性质。密度泛函理论（DFT）研究已使用SZ基集在GGA-BLYP（贝克和李·杨·帕尔）的泛函上进行，以研究振动频率和物理参数。实验振动频率与实验值非常吻合。根据标准ASTM D240，使用炸弹量热计确定了产品的热值。使用碳和氢的标准摩尔焓，该值与亚甲基单元从NN'二乙基BdCA到NN'二己基BdCA的增加相关。还对燃烧后的残炭进行了SEM和EDX分析，以了解N-烷基链长对热值的影响。回收的化合物的热值可与商业固体燃料相比，并且这些化合物可能在航空航天工业中找到潜在的应用。

更新日期：2020-05-03

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