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

Abstract

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.