丙烯酰胺在外电场中的解离特性研究

Dissociation Properties of Acrylamide in an External Electric Field

  • 摘要: 丙烯酰胺是一种神经毒性化合物,广泛存在于加工类食品中,研究其解离过程具有重要意义。本文采用密度泛函理论、使用B3LYP计算方法,以6-311G++(d, p)为基组,计算外电场(0~0.04 a.u.)作用下丙烯酰胺分子的结构、能量、偶极矩、HOMO-LUMO能隙、红外光谱、拉曼光谱和解离特性。结果表明,随着电场强度的增大,C6-N8键持续变长,分子的总能量及偶极矩呈现先减小后增大的趋势,HOMO-LUMO能隙则逐渐减小。红外光谱在3587 cm-1和3713 cm-1处出现特征吸收峰,分别对应NH2基团的对称伸缩振动和反对称伸缩振动,特征峰位置随着电场强度的增大逐渐红移。当电场强度达到0.06 a.u.分子势垒消失,分子逐渐解离。

     

    Abstract: 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.

     

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