Global Reactivity Descriptors and Thermal Analyses of Polyethylene Terephthalate Interacted with Cd and Pb
Antar, A., Ayoub, N., Maghawry, M., Ali, A., Ibrahim, M. (2025). Global Reactivity Descriptors and Thermal Analyses of Polyethylene Terephthalate Interacted with Cd and Pb. EKB Journal Management System, 68(9), 153-159. doi: 10.21608/ejchem.2025.332700.10709
Amr Antar; Nasser Ayoub; Mahmoud M. Maghawry; Ahmed I. Ali; Medhat A. Ibrahim. "Global Reactivity Descriptors and Thermal Analyses of Polyethylene Terephthalate Interacted with Cd and Pb". EKB Journal Management System, 68, 9, 2025, 153-159. doi: 10.21608/ejchem.2025.332700.10709
Antar, A., Ayoub, N., Maghawry, M., Ali, A., Ibrahim, M. (2025). 'Global Reactivity Descriptors and Thermal Analyses of Polyethylene Terephthalate Interacted with Cd and Pb', EKB Journal Management System, 68(9), pp. 153-159. doi: 10.21608/ejchem.2025.332700.10709
Antar, A., Ayoub, N., Maghawry, M., Ali, A., Ibrahim, M. Global Reactivity Descriptors and Thermal Analyses of Polyethylene Terephthalate Interacted with Cd and Pb. EKB Journal Management System, 2025; 68(9): 153-159. doi: 10.21608/ejchem.2025.332700.10709

Global Reactivity Descriptors and Thermal Analyses of Polyethylene Terephthalate Interacted with Cd and Pb

Egyptian Journal of Chemistry
Volume 68, Issue 9, September 2025, Page 153-159  XML PDF (395.94 K)
Document Type: Original Article
DOI: 10.21608/ejchem.2025.332700.10709
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Authors
Amr Antar1; Nasser Ayoub1; Mahmoud M. Maghawry1; Ahmed I. Ali2, 3; Medhat A. Ibrahim email orcid 4, 5
1Production Technology Department, Faculty of Technology and Education, Helwan University, Sary El-Qopa P.O.11281, Cairo, Egypt
2Basic Science Department, Faculty of Technology and Education, Helwan University, Sary El-Qopa P.O.11281, Cairo, Egypt
3Department of Applied Physics and Institute of Natural Sciences, College of Applied Science, Kyung Hee University, Suwon 446-701, Republic of Korea
4Spectroscopy Department, National Research Centre, 33 El-Bohouth St., 12622, Dokki, Giza, Egypt
5Molecular Modeling and Spectroscopy Laboratory, Centre of Excellence for Advanced Science, National Research Centre, 33 El-Bohouth St., 12622, Dokki, Giza, Egypt
Abstract
Polyethylene terephthalate (PET) is one of the most commonly produced synthetic plastics worldwide. According to its cost effective and easy handling it is a subject of extensive work in both theoretical and experimental aspects. In this work a model is designed to describe the possible interaction between PET and di-hydrated Cd and di-hydrated Pb. The scheme of interaction is described then the global reactivity descriptors are calculated at density functional theory DFT at B3LYP with SDD basis set. Thermochemical parameters including enthalpy; entropy; free energy; heat capacity and heat of formation will be calculated at PM6 semi-empirical level of theory. Results indicated that, hydrated Pb and Cd could be coordinated with PET which indicated that ability of PET to remediate Cd and Pb from the environment. It could be concluded that, PET is an effective tool to remediate di-hydrated Cd and di-hydrated Pb from wastewater.
Keywords
PET; Cd; Pb; DFT and Thermochemical parameters
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