Dissociation Properties of Acrylamide in an External Electric Field

Acrylamide is a neurotoxic compound widely present in processed foods, making the study of its dissociation process highly significant. This study employs density functional theory (DFT) with the B3LYP calculation method and the 6-311G++(d, p) basis set to investigate the structure, energy, dipole moment, HOMO-LUMO energy gap, infrared spectrum, Raman spectrum, and dissociation characteristics of acrylamide molecules under an external electric field (0~0.04 a.u.)Results indicate that as electric field strength increases, the C6-N8 bond lengthens continuously. The total molecular energy and dipole moment first decrease then increase, while the HOMO-LUMO energy gap gradually diminishes. Infrared spectra exhibited characteristic absorption peaks at 3587 cm ^-1and 3713 cm^-1, corresponding to the symmetric and antisymmetric stretching vibrations of the NH₂ group, respectively. The positions of these characteristic peaks gradually red-shifted with increasing electric field strength. When the electric field strength reached 0.06 a.u., the molecular potential barrier disappeared, and the molecule gradually dissociated.