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Depolymerization of PET waste to potentially applicable aromatic amides: Their characterization and DFT study
Author(s) -
Teotia Meenu,
Tarannum Nazia,
Soni Rakesh Kumar
Publication year - 2017
Publication title -
journal of applied polymer science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.575
H-Index - 166
eISSN - 1097-4628
pISSN - 0021-8995
DOI - 10.1002/app.45153
Subject(s) - fourier transform infrared spectroscopy , aminolysis , density functional theory , depolymerization , ab initio , methylamine , chemistry , homo/lumo , materials science , computational chemistry , polymer chemistry , organic chemistry , chemical engineering , catalysis , molecule , engineering
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. © 2017 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2017 , 134 , 45153.