Sun Tong, Wang Yitao, Li Mingyue, Hu Dong
College of Optical, Mechanical and Electrical Engineering, Zhejiang A&F University, Hangzhou 311300, China.
Foods. 2023 Jul 29;12(15):2888. doi: 10.3390/foods12152888.
Phthalic acid esters (PAEs) are the most commonly used plasticizers, and long-term or high levels of exposure to PAEs have a huge potential risk to human health. In this study, the theories of Hartree-Fock (HF) and density functional theory (DFT) with different hybrid methods and basis sets were used to calculate the theoretical Raman spectra of five PAEs, and the comparison of calculated spectra between different theories, hybrid methods, and basis sets was conducted to determine the suitable theory with hybrid method and basis set for PAEs. Also, the Raman vibrations were assigned to the Raman peaks of PAEs according to the theoretical and experimental Raman spectra. The results indicate that DFT is more suitable for the theoretical study of PAEs than HF. In DFT, the hybrid method of B3LYP is more applicable to the theoretical study of PAEs than B3PW91, and the basis set of 6-311G(d, p) obtains the most consistent theoretical Raman spectra with the experimental spectra for PAEs. This study finds the optimal combination of the theoretical method and basis set for PAEs, and it will contribute to the establishment of the Raman fingerprint and the development of rapid detection for PAEs in the future.
邻苯二甲酸酯（PAEs）是最常用的增塑剂，长期或高剂量接触PAEs对人体健康具有巨大的潜在风险。本研究采用哈特里-福克（HF）理论以及具有不同杂化方法和基组的密度泛函理论（DFT）来计算五种PAEs的理论拉曼光谱，并对不同理论、杂化方法和基组之间的计算光谱进行比较，以确定适用于PAEs的理论、杂化方法和基组。此外，根据理论和实验拉曼光谱对PAEs的拉曼振动进行了归属。结果表明，与HF相比，DFT更适合于PAEs的理论研究。在DFT中，B3LYP杂化方法比B3PW91更适用于PAEs的理论研究，并且6-311G(d, p)基组得到的PAEs理论拉曼光谱与实验光谱最为一致。本研究找到了PAEs理论方法和基组的最佳组合，这将有助于未来建立PAEs的拉曼指纹图谱并推动其快速检测技术的发展。
