Beta
ManageSearchChatDiscover
207994

Theoretical study of isomerization and polymerization in polyethylene terephthalate

Article

Last updated: 01 Jan 2025

OverviewSimilar Items

Subjects

-

Tags

Nanotechnology

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.

DOI

10.21608/ejchem.2021.104208.4813

Keywords

Isomerizations, PET, Polymeization, DFT, Conformers

Authors

First Name

Walid M.I.

Last Name

Hassan

MiddleName

-

Affiliation

Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah 21589, Saudi Arabia. Chemistry Department, Faculty of Science, Cairo University, Egypt.

Email

-

City

-

Orcid

-

First Name

Lobna A.

Last Name

Heikal

MiddleName

-

Affiliation

Renewable Energy Science and Engineering Department, Faculty of Postgraduate Studies for Advanced Sciences, Beni-Suef University, Egypt.

Email

-

City

-

Orcid

-

First Name

Ahmed S.

Last Name

Abou-Elyazed

MiddleName

-

Affiliation

Chemistry Department, Faculty of Science, Menoufia University, Egypt.

Email

-

City

-

Orcid

-

First Name

Hamdy F. M.

Last Name

Mohamed

MiddleName

-

Affiliation

Physics Department, Faculty of Science, Minia University, P.O. Box 61519 Minia, Egypt.

Email

-

City

-

Orcid

-

First Name

Medhat A.

Last Name

Ibrahim

MiddleName

-

Affiliation

Nanotechnology 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

Email

-

City

-

Orcid

-

First Name

Asmaa S.

Last Name

Hamouda

MiddleName

-

Affiliation

Environmental Sciences and Industrial Development Department, Faculty of Postgraduate studies for Advanced Sciences, Beni-Suef University, Egypt

Email

-

City

-

Orcid

-

Volume

65

Article Issue

7

Related Issue

31861

Issue Date

2022-07-01

Receive Date

2021-11-03

Publish Date

2022-07-01

Page Start

353

Page End

362

Print ISSN

0449-2285

Online ISSN

2357-0245

Article File

EJCHEM_Volume 65_Issue 7_Pages 353-362.pdf

PDF . 909.3kB

Link

https://ejchem.journals.ekb.eg/article_207994.html

Detail API

https://ejchem.journals.ekb.eg/service?article_code=207994

Order

35

Type

Original Article

Type Code

297

Publication Type

Journal

Publication Title

Egyptian Journal of Chemistry

Publication Link

https://ejchem.journals.ekb.eg/

MainTitle

Theoretical study of isomerization and polymerization in polyethylene terephthalate

Details

Type

Article

Created At

22 Jan 2023