Theoretical study of isomerization and polymerization in polyethylene terephthalate

Hassan, Walid M.I.; Heikal, Lobna A.; Abou-Elyazed, Ahmed S.; Mohamed, Hamdy F. M.; Ibrahim, Medhat A.; Hamouda, Asmaa S.

doi:10.21608/ejchem.2021.104208.4813

	Theoretical study of isomerization and polymerization in polyethylene terephthalate
Egyptian Journal of Chemistry
Article 35, Volume 65, Issue 7, July 2022, Page 353-362 PDF (887.95 K)
Document Type: Original Article
DOI: 10.21608/ejchem.2021.104208.4813
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Authors
Walid M.I. Hassan¹; Lobna A. Heikal²; Ahmed S. Abou-Elyazed³; Hamdy F. M. Mohamed⁴; Medhat A. Ibrahim⁵; Asmaa S. Hamouda⁶
¹Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah 21589, Saudi Arabia. Chemistry Department, Faculty of Science, Cairo University, Egypt.
²Renewable Energy Science and Engineering Department, Faculty of Postgraduate Studies for Advanced Sciences, Beni-Suef University, Egypt.
³Chemistry Department, Faculty of Science, Menoufia University, Egypt.
⁴Physics Department, Faculty of Science, Minia University, P.O. Box 61519 Minia, Egypt.
⁵Nanotechnology Research Centre (NTRC), The British University in Egypt (BUE), Suez Desert Road, El-Sherouk City, Cairo, 11837, Egypt Molecular Spectroscopy and Modeling Unit, Spectroscopy Department, National Research Centre, 33 El-Bohouth St., 12622, Dokki, Giza, Egypt
⁶Environmental Sciences and Industrial Development Department, Faculty of Postgraduate studies for Advanced Sciences, Beni-Suef University, Egypt
Abstract
Using ab initio DFT (Density Functional Theory) investigation, an attempt was made to gain insight into some physical properties of polyethylene terephthalate (PET) including polymerization (repeating monomer units) and cis-trans isomerization at 298 K. DFT calculations were performed at Becke's three parameter functional and Lee–Yang–Parr functional (B3LYP) level of calculation with 6-31+G(d,p) basis set. Geometry optimization of a series of conformations was employed to greatly increase the global energy minimum for each molecule. Molecular structure calculations yielded several thermochemical parameters, including the magnitude and direction of the dipole moment, electron densities, total electronic energy at 0 K, enthalpy, Gibbs free energy at 298 K of the investigated polymer, and its conformers. Both the highest occupied and lowest unoccupied molecular orbitals (HOMO and LUMO) energy gaps were also represented.
Keywords
Isomerizations; PET; Polymeization; DFT; Conformers


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