First-principles study of imine bond formation energies of aldehyde isomers

•Determine the structure, energy, and reaction coordinates of imine bonds.•The electronic structure and spatial distribution of states is reported.•Determine the ionization and affinity energies, HOMO-LUMO gap, and hardness.•Determine the stability and bonding pathways is presented. A first-principl...

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Bibliographic Details
Published in:Materials letters 2024-04, Vol.360, p.135971, Article 135971
Main Authors: Barr, Jordan A., Fei, Ming-en, Chang, Yu-Chung, Zhang, Jinwen, Beckman, S.P.
Format: Article
Language:English
Subjects:
CAN
DFT
Jeffamine
Polymer
Vitrimer
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Summary:•Determine the structure, energy, and reaction coordinates of imine bonds.•The electronic structure and spatial distribution of states is reported.•Determine the ionization and affinity energies, HOMO-LUMO gap, and hardness.•Determine the stability and bonding pathways is presented. A first-principles approach was taken to study the structure, energy, and reaction coordinates of imine bonds involving Jeffamine EDR-148 and three phthalaldehyde isormers, o-phthalaldehyde (o-PA), m-phthalaldehyde (m-PA), and p-phthalaldehyde (p-PA). The electronic structure and spatial distribution of states was reported. From the computed electronic structure, relevant parameters including the ionization and affinity energies, HOMO-LUMO gap, and hardness were determined. The role of electronic structure on the stability and bonding pathways was presented.
ISSN:0167-577X
1873-4979
DOI:10.1016/j.matlet.2024.135971