Peixoto Linus Pauling F, da Silva Bismark N, Carvalho Regina D E, Fontes Rosane A, Sacorague Luiz A, Freitas Tiago C, Silva Jussara M, da Silva Giselle M L L, da Silva Monica T, Fantini Cristano, Barbosa Mariana B, Lopes Isabela M F
Instituto SENAI de Inovação em Engenharia de Superfícies - Centro de inovação e Tecnologia CIT SENAI, Horto, Belo Horizonte, MG 31035-536, Brazil.
Departamento de Física, Universidade Federal de Minas Gerais, Belo Horizonte, MG 31270-901, Brazil.
ACS Omega. 2025 Aug 27;10(35):40032-40045. doi: 10.1021/acsomega.5c04862. eCollection 2025 Sep 9.
Phosphonic acids, such as amino tris-(methylenephosphonic acid) (ATMP) and diethylenetriamine penta-(methylenephosphonic acid) (DTPMP), are used in various applications, including scale control, water treatment, and corrosion protection. The increasing use of these compounds has raised environmental concerns due to their slow degradation, which can lead to eutrophication and the release of toxic byproducts. The detection of these compounds using surface-enhanced Raman spectroscopy (SERS) can be an interesting tool for monitoring their presence in aquatic environments. However, the vibrational characterization of these compounds has not yet been fully described in the literature. In this study, phosphonic acids ATMP and DTPMP were analyzed using density functional theory (DFT) and Raman/SERS spectroscopy. The theoretical spectra obtained were consistent with the experimental spectra, and the vibrational assignments aligned with those of organic compounds with similar structures reported in the literature. Furthermore, SERS analysis revealed bands for both compounds at concentrations up to 50 ppm (1.67 × 10 mol L for ATMP and 8.72 × 10 mol L for DTPMP).
膦酸，如氨基三亚甲基膦酸（ATMP）和二乙烯三胺五亚甲基膦酸（DTPMP），被用于各种应用中，包括水垢控制、水处理和腐蚀防护。由于这些化合物降解缓慢，可能导致富营养化和有毒副产物的释放，其使用的增加引发了环境问题。利用表面增强拉曼光谱（SERS）检测这些化合物可能是监测其在水生环境中存在的一个有趣工具。然而，这些化合物的振动特征在文献中尚未得到充分描述。在本研究中，使用密度泛函理论（DFT）和拉曼/表面增强拉曼光谱对膦酸ATMP和DTPMP进行了分析。获得的理论光谱与实验光谱一致，振动归属与文献中报道的具有相似结构的有机化合物的振动归属一致。此外，表面增强拉曼光谱分析显示，两种化合物在浓度高达50 ppm时（ATMP为1.67×10⁻⁴ mol/L，DTPMP为8.72×10⁻⁵ mol/L）都有谱带。
