Bond Dissociation Enthalpy as a Tool to Study Urethane Degradation

Polyurethane is the most important class of polymers. It contains several urethane bonds, which connect the building blocks of the polymer. Thus, the chemical recycling and the degradation of the polymer depend on the strength of the urethane bond. To better understand polyurethane degradation at th...

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Published in:Hungarian materials and chemical sciences and engineering (Online) Vol. 47; no. 1; pp. 100 - 108
Main Authors: Mallouhi, Julie, Viskolcz, Béla, Szőri-Dorogházi, Emma, Fiser, Béla
Format: Journal Article
Language:English
Published: Miskolc University of Miskolc 05.11.2023
Subjects:
Acids
Biodegradable materials
Biodegradation
Degradation
Density functional theory
Enthalpy
Functional groups
Microorganisms
Polymers
Polyurethane resins
Software
Vapor phases
ISSN:3004-0000, 3004-0817
Online Access:Get full text
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Abstract Polyurethane is the most important class of polymers. It contains several urethane bonds, which connect the building blocks of the polymer. Thus, the chemical recycling and the degradation of the polymer depend on the strength of the urethane bond. To better understand polyurethane degradation at the molecular level, three model systems were created, carbamic acid, methyl N-methylcarbamate, and phenyl N-phenyl carbamate, and studied by using computational chemical tools. Each of the model compounds contained one urethane bond. Thus, the effect of various functional groups around this motif can be studied by comparing the corresponding bond dissociation enthalpies (BDEs) within these compounds. The BDEs were computed by using the B3LYP density functional theory (DFT) method in combination with the 6-31G(d) basis set in the gas phase. It was found that in the case of phenyl Nphenyl carbamate, the degradation is more probable because the corresponding BDEs are lower than in the other two compounds.
AbstractList Polyurethane is the most important class of polymers. It contains several urethane bonds, which connect the building blocks of the polymer. Thus, the chemical recycling and the degradation of the polymer depend on the strength of the urethane bond. To better understand polyurethane degradation at the molecular level, three model systems were created, carbamic acid, methyl N-methylcarbamate, and phenyl N-phenyl carbamate, and studied by using computational chemical tools. Each of the model compounds contained one urethane bond. Thus, the effect of various functional groups around this motif can be studied by comparing the corresponding bond dissociation enthalpies (BDEs) within these compounds. The BDEs were computed by using the B3LYP density functional theory (DFT) method in combination with the 6-31G(d) basis set in the gas phase. It was found that in the case of phenyl Nphenyl carbamate, the degradation is more probable because the corresponding BDEs are lower than in the other two compounds.
Polyurethane is the most important class of polymers. It contains several urethane bonds, which connect the building blocks of the polymer. Thus, the chemical recycling and the degradation of the polymer depend on the strength of the urethane bond. To better understand polyurethane degradation at the molecular level, three model systems were created, carbamic acid, methyl N-methylcarbamate, and phenyl N-phenyl carbamate, and studied by using computational chemical tools. Each of the model compounds contained one urethane bond. Thus, the effect of various functional groups around this motif can be studied by comparing the corresponding bond dissociation enthalpies (BDEs) within these compounds. The BDEs were computed by using the B3LYP density functional theory (DFT) method in combination with the 6-3 IG(d) basis set in the gas phase. It was found that in the case of phenyl N-phenyl carbamate, the degradation is more probable because the corresponding BDEs are lower than in the other two compounds.
Author Fiser, Béla
Szőri-Dorogházi, Emma
Mallouhi, Julie
Viskolcz, Béla
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Snippet Polyurethane is the most important class of polymers. It contains several urethane bonds, which connect the building blocks of the polymer. Thus, the chemical...
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SubjectTerms Acids
Biodegradable materials
Biodegradation
Degradation
Density functional theory
Enthalpy
Functional groups
Microorganisms
Polymers
Polyurethane resins
Software
Vapor phases
Title Bond Dissociation Enthalpy as a Tool to Study Urethane Degradation
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