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Title
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Theoretical study on the mechanism of epoxy cured with tryptophan in the presence of 2,4,5-triphenylimidazole as a catalyst
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Type
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JournalPaper
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Keywords
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Density functional theory Epoxy resin Tryptophan DMOL3 Curing
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Abstract
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The mechanism of the curing reaction between ethylene oxide as a typical epoxy function and tryptophan as an environmentally friendly curing agent was investigated by density functional theory (DFT). A transition state was identified in order to determine the activation energy for a specific reaction. The reaction energy (DH) for different steps was calculated after optimization of the reactants and products. The Mulliken and ESP-fitted charges, molecular orbitals, and Fukui indices (f) were used to determine the reactivity of a specific atom or site. The reaction was classified in four main stages with the reaction energy of 19.71 kcal mol1.
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Researchers
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Abbasali Rostami (Third Researcher), Abdollah Omrani (Second Researcher), Ahmad Motahari (First Researcher)
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